DCl (HCl) Heavy Rydberg states work Exploring V state spectra https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PPT-161020.ppt Content: pages: Mass resolved HCl/DCl spectra……………………………………………… 2-5 Analaysis of 88958.8 cm-1 spectrum (Strange?)…………………… 6-7 Spectra analysis for v´= 21 – 28(?)……………………………………….. 8-16 „overall REMPI spectra“………………………………………………………. 17 Spectra reanalysed (v´= 21-29)……………………………………………. 18-24 E (and V states), DCl, from the literature……………………………… 25-27 Reanalysis by Wang: effects………………………………………………….. 28-34 Effect of E state: DE vs E……………………………………………………………. 35-36 E(v´) and B´values: tables………………………………………………………… 37-38 E(v´) and DE estimates for v´= 8 – 11………………………………………. 38-40 Effect of E state: B´ vs v´ ………………………………………………………… 41 n(J) vs J(J+1) (Q lines) plot for v´´ = 23………………………………….. 42 Updated results for T´and B´ vs v´(V state)………………………….. 43-46 perturbation vs. deperturbation…………………………………………… 47-48 HCl energy levels and spacings……………………………………………… 49 Updated (170410) analysis of V(v´) data for DCl……………………. 50-52 search for realistic J0 value for V(v´=26)……………………………….. 53 Improvement for V(v´)………………………………………………………… 54-61 V(v´=17 & 18), DE(J,J-1) vs. J…………………………………………………. 62 V(v´=20-28), DE(J,J-1) vs. J (v´= 26??)…………………………………… 63-64 v´= 26?........................................................................................ 63-66 Updated table for V(v´)………………………………………………………… 67 Comparisons of DCl and HCl………………………………………………… 68-71 Updated: 24.4.2017

https://notendur. hi. is/~agust/rannsoknir/rempi/dcl/PXP-161020VHW-AK https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161020VHW-AK.pxp ; Lay0: PICT_2

See slide 5 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161020VHW-AK.pxp ; Lay1: PICT_3

https://notendur. hi. is/~agust/rannsoknir/rempi/dcl/PXP-161020VHW-AK https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161020VHW-AK.pxp ; Lay2: PICT_4

HCl/DCl Possible V state spectrum: 37Cl+ and D35Cl+ H35Cl+ https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161020VHW-AK.pxp ; Gr6, Lay3

Based on a rough estimate of 88958 Based on a rough estimate of 88958.8 cm-1 for the band origin (= 2hv value for the hghest wavenumber peak) and extrapolation of vibrational spacing from that for the v´ = 15 - 21 states v´ for the 88958.8 cm-1 band is estimated to be about v´= 27 – 28. Now we will search the region D(2hv) = 86587.2 - 88958.8 cm-1 to look for bands v´ » 21 – 27.

The spectrum at 88958.8 cm-1 is not a DCl V state spectrum: 2hv J 2hv J(J+1) D(2hv) 88958.81532 1 88955.61812 2 88950.4232 6 3 88941.2336 12 4 88934.04308 20 5 88919.66548 30 88906.09096 42 7 88892.12148 56 8 88865.791 72 9 88860.20776 90 D35Cl K0=DT: D(DT) K1=DB D(DB) K2=DD D(DD) B´´(v´´=0) D´´(v´´=0) B´(v´) D´(v´) 88959 2.01 -1.4189 0.129 0.003152 0.00147 5.3921485 0.000136278 3.9732485 -0.00302 10.439826 5.09E-04 9.020926 -0.00264 J(J+1) https://notendur.hi.is/~agust/rannsoknir/RJD/XLS-161021.xlsx sheet: DCl,V states https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161020VHW-AK.pxp ; Gr0

Important papers: Ref: Authors, Title: v´: https://notendur.hi.is/~agust/rannsoknir/papers/cjp57-1650-79.pdf Douglas and Greening, The electronic spectra of HCI and HF v´= 12-21 (?) https://notendur.hi.is/~agust/rannsoknir/papers/jcp105-10251-96.pdf Paul J. Dagdigian et al., Detection of DCl by multiphoton ionization and determination of DCl and HCl internal state distributions v´= 15 - 19 https://notendur.hi.is/~agust/rannsoknir/papers/jcp86-5273-87.pdf R. Callaghan et al., Resonantly enhanced two-photon spectroscopy of HCl and DCl in the 7700-8700 cm-1 region https://notendur.hi.is//~agust/rannsoknir/papers/green3.pdf DAVID S. GREEN, * GRANT A. BICKPL, 3 AND STEPHEN C. WALLACE: (2 + 1) Resonance Enhanced Multiphoton Ionization of Hydrogen Chloride in a Pulsed Supersonic Jet: Vacuum Wavenumbers of Rotational Lines with Detailed Band Analysis for Excited Electronic States of H3%11 DAVID S. GREEN, ’ GRANT A. BICKEL, 3 AND STEPHEN C. WALLACE https://notendur.hi.is/~agust/rannsoknir/papers/jmsp131-288-88.pdf J. A. COXON AND P. G. HAJIGEORGIOU : Rotational Analysis of the B ‘IZ+ --) X’Z+ Emission Bands of D35CI https://notendur.hi.is/~agust/rannsoknir/papers/jcp109-8374-98.pdf Rohana Liyanagea) and Robert J. Gordon & Robert W. Field, Diabatic analysis of the electronic states of hydrogen chloride; Includes DCl as well https://notendur.hi.is/~agust/rannsoknir/papers/jms40-568-71.pdf S. G. TILFORD, M. I,. GINTER:Electronic Spectra and Structure of the Hydrogen Halides: States Associated with the (2~‘) CT and (22) ccr Configurations of HCI and DCI

https://notendur.hi.is/~agust/rannsoknir/papers/cjp57-1650-79.pdf https://notendur.hi.is/~agust/rannsoknir/papers/jcp105-10251-96.pdf :

DT = t = T´(v´) –T´´(v´´=0) T´= t + T´´ Analysis 12.12.2016: 2hn = DT t +DB J(J+1) +bJ(J+1) -DDJ2(J+1) 2 +dJ2(J+1) 2 DT = t = T´(v´) –T´´(v´´=0) T´= t + T´´ DB = b = B´(v´) – B´´(v´´=0) B´= b+B´´ DD = -d = D´(v´) – D´´(v´´=0) D´=-d + D´´ https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161212.xlsx https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212.pxp

V´= 21 V´= 22 reassigned 23 below 2hv 2hv J(J+1) J(J+1) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161212.xlsx https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212.pxp; Lay:0, Gr:0 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212.pxp; Lay:1, Gr:1

V´= 23 reassigned 24 below V´= 24 reassigned 25 below 2hv Removed and shifted 2hv J(J+1) J(J+1) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161212.xlsx https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212.pxp; Lay:2, Gr:2 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212.pxp; Lay:3, Gr:3

V´= 25 reassigned 26 below V´= 26 reassigned 27 below 2hv Removed and shifted 2hv ? J(J+1) J(J+1) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161212.xlsx https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212.pxp; Lay:4, Gr:4 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212.pxp; Lay:5, Gr:5

V´= 27 reassigned 28 below V´= 28 reassigned 29 below 2hv 2hv J(J+1) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161212.xlsx https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212.pxp; Lay:6, Gr:6 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212.pxp; Lay:7, Gr7

V´= 21 22 23 24 25 26 27 28 wy 2 3 5 6 8 12 14 16 wx 1 4 7 9 13 15 17 Ki´s Dki´s K0=t= 86587 0.499 87060 1.31 87408 3.12 87804 0.703 88168 3.32 88569 3.36 88978 0.354 89259 0.437 K1=b= -2.9547 0.0508 -2.005 0.133 -4.6381 0.249 -3.6558 0.0561 -5.1947 0.448 -2.193 0.139 -3.6915 0.0664 -3.9732 0.122 K2=d= -0.00587 0.000913 0.002398 0.0024 0.008336 0.00352 0.00186 0.000792 0.020709 0.0106 0.00648 0.00107 0.006418 0.00217 0.031235 0.00589 B´´ 5.392149 D´´ 0.000136 T´´= T´ B´ 2.437449 3.387149 0.754049 1.736349 0.197449 3.199149 1.700649 1.418949 D´ 0.006002 -0.00226 -0.0082 -0.00172 -0.02057 -0.00634 -0.00628 -0.0311 ref: T´(ref.) 86587.2 https://notendur.hi.is/~agust/rannsoknir/papers/cjp57-1650-79.pdf B´(ref.) 2.275 D´(ref.) 1.10E-03

The above data and analysis needs revision. In particular the red colored numbers above look strange. Furthermore an additional V state, assigned v´= 22 was observed (see slide below; red assignment) Below peaks which initially were asigned to the lowest J´s (J´= 0, 1) have either been removed or shifted ore both

2hv/cm-1 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212sp.pxp; Lay:8, Gr:6

D35Cl, V-state V´= 21 V´= 22 2hv 2hv J(J+1) J(J+1) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161212a.xlsx https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212.pxp; Lay:0, Gr:0 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212.pxp; Lay:8, Gr:9

D35Cl, V-state V´= 23 V´= 24 2hv 2hv J(J+1) J(J+1) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161212a.xlsx https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212.pxp; Lay:1, Gr:1 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212.pxp; Lay:9, Gr:10

D35Cl, V-state V´= 25 V´= 26 2hv 2hv J(J+1) J(J+1) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161212a.xlsx https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212.pxp; Lay:3, Gr:3 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212.pxp; Lay:10, Gr:11

D35Cl, V-state V´= 27 V´= 28 2hv 2hv J(J+1) J(J+1) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161212a.xlsx https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212.pxp; Lay:5, Gr:5 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212.pxp; Lay:6, Gr6

D35Cl, V-state V´= 29 2hv J(J+1) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161212a.xlsx https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212.pxp; Lay:7, Gr:7

D35Cl, V-state https://notendur.hi.is/~agust/rannsoknir/papers/cjp57-1650-79.pdf Our data B´ v´ https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161212a.xlsx https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212.pxp; Lay:11, Gr:8

D35Cl V-state https://notendur.hi.is/~agust/rannsoknir/papers/cjp57-1650-79.pdf DE= E(v´+1)- E(v´) Our data v´+ 1/2 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161212a.xlsx https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212.pxp; Lay:12, Gr:12

https://notendur.hi.is/~agust/rannsoknir/papers/jcp86-5273-87.pdf : In terms of perturbation effects on the V state of DCl check E vibrational states: 1) https://notendur.hi.is/~agust/rannsoknir/papers/jcp105-10251-96.pdf : https://notendur.hi.is/~agust/rannsoknir/papers/jcp86-5273-87.pdf : V´= 11 V´= 14 : V´= 21

2) https://notendur.hi.is/~agust/rannsoknir/papers/jcp105-10251-96.pdf https://notendur.hi.is//~agust/rannsoknir/papers/green3.pdf https://notendur.hi.is/~agust/rannsoknir/papers/cjp57-1650-79.pdf See table 5, page 1654: NB: The 83944.9 cm-1 state is wrongly assigned as the H(v´=0) state

https://notendur.hi.is/~agust/rannsoknir/papers/cjp57-1650-79.pdf Should be E state

Wang added -v´= 20 -Some low J´peaks and -Reanalysed some spectra (v´=22,24,26,29) Changes can be seen my comparing https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161212a.xlsx and https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161213.xlsx Main effects are seen in next slides:

Most probably this is E(v´=2) D35Cl, V-state V´= 22 Added two new peaks(?) Before: after: 2hv J(J+1) J(J+1) Most probably this is E(v´=2) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161212a.xlsx https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161213.xlsx

Increase of number of peaks: 8 peaks to 11 peak! V´= 24 D35Cl, V-state Added new peaks(?) Increase of number of peaks: 8 peaks to 11 peak! V´= 24 2hv Before: after: V´= 23 J(J+1) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161212a.xlsx https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161213.xlsx

D35Cl, V-state V´= 26 Added new peaks(?) Before: after: 2hv J(J+1) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161212a.xlsx https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161213.xlsx

D35Cl, V-state V´= 29 Added new peak 2hv Before: after: J(J+1) V´= 28 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161212a.xlsx https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161213.xlsx

D35Cl, V-state https://notendur.hi.is/~agust/rannsoknir/papers/cjp57-1650-79.pdf Our Data, newer; Wang Data, older See above B´ ( ) This is E(v´=2) Not V(v´=22)! See below NB: Big difference in values v´ v´= 23 – 29 need to be shifted down by 1 See below https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161213.xlsx; sheet: “v´=20-29” https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212.pxp; Lay:11, Gr:8

D35Cl V-state https://notendur.hi.is/~agust/rannsoknir/papers/cjp57-1650-79.pdf DE= E(v´)- E(v´-1) Our data, newer; Wang Our Data, older See above NB: v´= 23 – 29 need to be shifted down by 1 See below which affects DE See slides 35-36 v´ v´+ 1/2 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161213.xlsx; sheet: “v´=20-29” https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161212.pxp; Lay:12, Gr:12

D35Cl E/cm-1 Needs to be corrected! v´= 22 DE=E(v´)-E(v´-1) 25 E/cm-1 Needs to be corrected! 20 v´= 22 DE=E(v´)-E(v´-1) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161214.pxp , Lay:18, Gr:18

D35Cl Wang et.al. 2016 E/cm-1 v´=2 Douglas & Greening,´79 v´=0 ( ) Guess v´= 24 Wang et.al. 2016 E/cm-1 v´=2 21 Guess 17 Douglas & Greening,´79 v´=0 14 E 1S+ ( ) 11 Estimated Based on E(v´=11) from Callaghan et al.´87 7 Coxon et al., ´88 V 1S+ DE=E(v´)-E(v´-1) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161215.pxp; Gr:18, Lay:18 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161213.xlsx; sheet: “T0 and B´s summary”

https://notendur. hi. is/~agust/rannsoknir/rempi/dcl/XLS-161213 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161213.xlsx; sheet: “T0 and B´s summary”

DCl, V state: E(v´=8-11) estimated: https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161213.xlsx; sheet: “T0 and B´s summary” DCl, V state: E(v´=8-11) estimated: https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161213.xlsx; sheet: “various things”

Coefficient values ± one standard deviation a =2626.3 ± 11.6 = intersect b =-0.026211 ± 0.000146 =slope DE=E(v´)-E(v´-1) E(middle) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161215.pxp; Gr:19, Lay:19

Coefficient values ± one standard deviation a =618.16 ± 0.774 = intersect b =-14.905 ± 0.14 =slope DE=E(v´)-E(v´-1) V´(middle) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161215.pxp; Gr:20, Lay:20

D35Cl ? Wang et.al. 2016 E/cm-1 v´=2 Douglas & Greening,´79 v´=0 Guess 21 Guess 17 Douglas & Greening,´79 v´=0 14 E 1S+ 11 Guess 7 Coxon et al., ´88 V 1S+ B´ https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161215.pxp; Gr:21, Lay:21 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161213.xlsx; sheet: “T0 and B´s summary”

D35Cl, V-state V´= 23 n(J) J(J+1) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161215.pxp; Gr:23, Lay:23 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161219.xlsx

D35Cl, V state, Tv´s vs. v´ from the literature and our data: Blue: https://notendur.hi.is/~agust/rannsoknir/papers/cjp57-1650-79.pdf green: https://notendur.hi.is/~agust/rannsoknir/papers/jcp86-5273-87.pdf Black: https://notendur.hi.is/~agust/rannsoknir/papers/jmsp131-288-88.pdf Pink: https://notendur.hi.is/~agust/rannsoknir/papers/jcp105-10251-96.pdf Red: RJD(?) Brown: Our data:/Wang et al. https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161219.xlsx; sheet= “T0 and B´s summary”

D35Cl, V state (& E(v´=2)), Q lines vs D35Cl, V state (& E(v´=2)), Q lines vs. v´ (our data) AND derived T´, B´and D´values: v´= 2 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161219.xlsx; sheet= “v´=20-28

DE(=E(v´)-E(v´-1)) vs. v´ for the V state D35Cl DE(=E(v´)-E(v´-1)) vs. v´ for the V state v´= 28 Guess v´= 24 Wang et.al. 2016 E/cm-1 v´=2 21 Guess 17 Douglas & Greening,´79 v´=0 14 E 1S+ ( ) 11 Estimated Based on E(v´=11) from Callaghan et al.´87 7 Coxon et al., ´88 V 1S+ DE=E(v´)-E(v´-1) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161215.pxp; Gr:18, Lay:18 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161219.xlsx; sheet: “T0 and B´s summary”

D35Cl B´ vs. v´ for the V state Wang et.al. 2016 E/cm-1 v´=2 Guess v´= 24 Wang et.al. 2016 E/cm-1 v´=2 21 Guess 17 Douglas & Greening,´79 v´=0 14 E 1S+ 11 Guess 7 Coxon et al., ´88 V 1S+ B´ https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-161215.pxp; Gr:21, Lay:21 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161219.xlsx; sheet: “T0 and B´s summary”

DE(=E(v´)-E(v´-1)) vs. v´ for the V state D35Cl DE(=E(v´)-E(v´-1)) vs. v´ for the V state v´= 28 Guess v´= 24 Wang et.al. 2016 E/cm-1 v´=2 21 Guess 17 Douglas & Greening,´79 v´=0 14 E 1S+ ( ) 11 Estimated Based on E(v´=11) from Callaghan et al.´87 7 Coxon et al., ´88 Deperturbed Levels from https://notendur.hi.is/~agust/rannsoknir/papers/jcp109-8374-98.pdf Perturbed levels DE=E(v´)-E(v´-1) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-170124.pxp; Gr:18, Lay:18 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161219.xlsx; sheet: “T0 and B´s summary”

D35Cl DE = E(v´)-E(v´-1) From perturbed levels From deperturbed Levels in https://notendur.hi.is/~agust/rannsoknir/papers/jcp109-8374-98.pdf ? V-state (v´ + ½) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-170124.pxp; Gr:24, Lay:24 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-161219.xlsx; sheet: “T0 and B´s summary”

H35Cl https://notendur.hi.is//~agust/rannsoknir/papers/green1.pdf: pages 312 – 320 v´ 28 19 15 10 3 https://notendur.hi.is/~agust/rannsoknir/papers/jcp109-5856-98.pdf: v´ E(E ) DE(E ) E(V) DE(V) 83780 3 78697.9 1 85919.8 2139.8 4 79453.7 755.8 2 88166.7 2246.9 5 80183.4 729.7 6 80887.9 704.5 7 81569.8 681.9 8 82225.8 656 9 82839.7 613.9 10 83434 594.3 11 84208 774 12 84747.1 539.1 13 85278.4 531.3 14 85671.7 393.3 15 86404.6 732.9 16 86931.8 527.2 17 87465.2 533.4 18 87967.4 502.2 19 88565.5 598.1 20 89086.1 520.6 21 89607.3 521.2 22 90106.8 499.5 23 90630.1 523.3 24 91145.5 515.4 25 91640 494.5 26 92099.1 459.1 27 92535.4 436.3 28 93069.7 534.3 29 93460.3 390.6 30 93953.3 493 31 94345.4 392.1 32 94713.8 368.4 v´ 2 1 2246.9 2139.8 E V https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-170216.pxp ; Lay0;Gr0 https://notendur.hi.is/~agust/rannsoknir/RJD/XLS-170216.xlsx

https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-170410.pxp https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-170410.xlsx; sheet= “v´=20-28

DE(=E(v´)-E(v´-1)) vs. v´ for the V state D35Cl DE(=E(v´)-E(v´-1)) vs. v´ for the V state v´= 28 Guess v´= 24 Wang et.al. 2016 E/cm-1 v´=2 21 Guess 17 Douglas & Greening,´79 v´=0 14 E 1S+ ( ) 11 Estimated Based on E(v´=11) from Callaghan et al.´87 7 Coxon et al., ´88 V 1S+ DE=E(v´)-E(v´-1) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-170410a.pxp; Gr:18, Lay:18 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-170410.xlsx; sheet: “T0 and B´s summary”

D35Cl B´ vs. v´ for the V state Wang et.al. 2016 E/cm-1 v´=2 Guess v´= 24 Wang et.al. 2016 E/cm-1 v´=2 21 Guess 17 Douglas & Greening,´79 v´=0 14 E 1S+ 11 Guess 7 Coxon et al., ´88 V 1S+ B´ https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-170410a.pxp; Gr:21, Lay:21 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-170410.xlsx; sheet: “T0 and B´s summary”

n0 and B´ both increase as J0 increases (J0 =0  3) Most likely V(v´=26(a)) J0= 0 J0 = 1 J0 = 2 J0 = 3 Ki´s DKi´s 88565 1.25 -6.8147 0.169 0.005312 0.004 413 -1.42255 -0.00518 Ki´s DKi´s 88577 2.52 -4.4281 0.23 -0.01339 0.00392 401 0.964049 0.013523 Ki´s DKi´s 88587 4.06 -2.9856 0.262 -0.0166 0.00332 391 2.406549 0.016738 Ki´s DKi´s 88595 5.56 -2.0174 0.263 -0.01579 0.00255 383 3.374749 0.015927 Very big B´ n0 and B´ both increase as J0 increases (J0 =0  3) Most likely Completely unrealistic! https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-170411.pxp https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-170411.xlsx; sheet= “v´=20-28

v´= 26; J0 = 1 J0 = 2 Wang et.al. 2017 Wang et.al. 2017 E/cm-1 E/cm-1 Guess Guess Wang et.al. 2017 v´= 24 v´= 24 Wang et.al. 2017 E/cm-1 E/cm-1 v´=2 v´=2 21 21 Guess Guess 17 17 Douglas & Greening,´79 Douglas & Greening,´79 v´=0 v´=0 14 14 E 1S+ E 1S+ ( ) ( ) 11 11 Estimated Estimated Based on E(v´=11) from Callaghan et al.´87 Based on E(v´=11) from Callaghan et al.´87 7 7 Coxon et al., ´88 Coxon et al., ´88 V 1S+ V 1S+ DE=E(v´)-E(v´-1) DE=E(v´)-E(v´-1) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-170410a.pxp; Gr:18, Lay:18 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-170411a.pxp; Gr:18, Lay:18

v´= 26; J0 = 1 J0 = 2 For new values based on D37Cl from Arnar Guess Guess Wang et.al. 2017 v´= 24 v´= 24 Wang et.al. 2017 E/cm-1 E/cm-1 v´=2 v´=2 21 21 Guess Guess 17 17 Douglas & Greening,´79 Douglas & Greening,´79 v´=0 v´=0 14 14 E 1S+ E 1S+ ( ) ( ) 11 11 Estimated Estimated Based on E(v´=11) from Callaghan et al.´87 Based on E(v´=11) from Callaghan et al.´87 7 7 Coxon et al., ´88 Coxon et al., ´88 V 1S+ V 1S+ DE=E(v´)-E(v´-1) DE=E(v´)-E(v´-1) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-170410a.pxp; Gr:18, Lay:18 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-170411a.pxp; Gr:18, Lay:18

v´= 26; J0 = 1 J0 = 2 Wang et.al. 2017 Wang et.al. 2017 E/cm-1 E/cm-1 Guess Wang et.al. 2017 Guess v´= 24 v´= 24 Wang et.al. 2017 E/cm-1 E/cm-1 v´=2 v´=2 21 21 Guess Guess 17 Douglas & Greening,´79 17 Douglas & Greening,´79 v´=0 v´=0 14 14 E 1S+ E 1S+ 11 11 Guess Guess 7 7 Coxon et al., ´88 Coxon et al., ´88 V 1S+ V 1S+ B´ B´ https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-170410a.pxp; Gr:21, Lay:21 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-170411a.pxp; Gr:21, Lay:21

v´= 26; J0 = 1 J0 = 2 For new values based on D37Cl from Arnar Guess Wang et.al. 2017 Guess v´= 24 v´= 24 Wang et.al. 2017 E/cm-1 E/cm-1 v´=2 v´=2 21 21 Guess Guess 17 Douglas & Greening,´79 17 Douglas & Greening,´79 v´=0 v´=0 14 14 E 1S+ E 1S+ 11 11 Guess Guess 7 7 Coxon et al., ´88 Coxon et al., ´88 V 1S+ V 1S+ B´ B´ https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-170410a.pxp; Gr:21, Lay:21 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-170411a.pxp; Gr:21, Lay:21

Blue values are „new“, i.e. added 170411 Now new lines are needed from Arnar https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-170411.xlsx; sheet= “v´=20-28

Blue values are „new“, i.e. added 170411 New values from Arnar (e-mail, „V(23) m.v. D35Cl” 11.4.2017, have been added: Blue values are „new“, i.e. added 170411 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-170411.pxp See slides below (no. 61-62): https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-170411.xlsx; sheet= “v´=20-28

v´= 26; J0 = 1 J0 = 2 For new values based on D37Cl from Arnar Guess Guess Wang et.al. 2017 v´= 24 v´= 24 Wang et.al. 2017 E/cm-1 E/cm-1 v´=2 v´=2 21 21 Guess Guess 17 17 Douglas & Greening,´79 Douglas & Greening,´79 v´=0 v´=0 14 14 E 1S+ E 1S+ ( ) ( ) 11 11 Estimated Estimated Based on E(v´=11) from Callaghan et al.´87 Based on E(v´=11) from Callaghan et al.´87 7 7 Coxon et al., ´88 Coxon et al., ´88 V 1S+ V 1S+ DE=E(v´)-E(v´-1) DE=E(v´)-E(v´-1) https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-170410a.pxp; Gr:18, Lay:18 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-170411a.pxp; Gr:18, Lay:18

v´= 26; J0 = 1 J0 = 2 For new values based on D37Cl from Arnar ? Guess Wang et.al. 2017 Guess v´= 24 v´= 24 Wang et.al. 2017 E/cm-1 E/cm-1 v´=2 v´=2 21 21 Guess Guess 17 Douglas & Greening,´79 17 Douglas & Greening,´79 v´=0 v´=0 14 14 E 1S+ E 1S+ 11 11 Guess Guess 7 7 Coxon et al., ´88 Coxon et al., ´88 V 1S+ V 1S+ B´ B´ https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-170410a.pxp; Gr:21, Lay:21 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-170411a.pxp; Gr:21, Lay:21

? ? DEJ,J-1 v´= 17 v´= 18 J The high levels according D35Cl to VHW are STRANGE! D35Cl ? https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-170328VHW.xlsx From Wang DEJ,J-1 V(v´=17 & 18) ? The high levels according to VHW are STRANGE! Possibly some negative curvature Which could be due to the interaction Between E(v´=1) and V(v´=17) From Dagdigian https://notendur.hi.is/~agust/rannsoknir/papers/jcp105-10251-96.pdf v´= 17 v´= 18 Shows positive curvature Which could be due to the interaction between E(v´=1) and V(v´=18) J https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-170411.pxp; Lay: 24, Gr: 24 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-170411.xlsx; sheet= “v´=17,18”

DEJ,J-1 DEJ,J-1 J J DCl, V(v´) states DEJ,J-1 vs. J v´= 22 Positive https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-170411.xlsx; sheet= “DE vs J” v´= 22 Positive curvature because of effect from E(v´=2) v´= 20 v´= 21 v´= 22 v´= 23 v´= 24 v´= 24 v´= 25 v´= 26 (J0 = 2) v´= 27 v´= 28 ? See also next slide J J https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-170411.pxp; Lay: 25, Gr: 25 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-170411.pxp; Lay: 26, Gr: 26

DEJ,J-1 J DCl, V(v´=26) states DEJ,J-1 vs. J (J0 = 2) v´= 26 (J0 = 2) Could this simply be 35Cl+ signal from H35Cl! (J0 = 1) (J0 = 0) J https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-170411.pxp; Lay: 27, Gr: 27

HCl B´= 7.5 => HCl! https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-170411.xlsx; sheet= “v´=20-28

DEJ,J-1 Also: J https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-170411.pxp; Lay: 28, Gr: 28 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-170411.xlsx; sheet= “DE vs J”

V´ ? ? https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/XLS-170411.xlsx; sheet= “T0 and B´s summary”

E/cm-1 V HCl E DCl V ( ) E V guessed DE=E(v´)-E(v´-1)/ cm-1 ? ? 22 28 ? V 3 24 2 18 2 21 1 14 ? 17 1 14 0 = v´ 10 E ( ) 11 V guessed Questionable: Based on E(v´=11) from Callaghan et al.´87 3 V´= 0 DE=E(v´)-E(v´-1)/ cm-1 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-170424.pxp; Gr:18, Lay:24

E/cm-1 HCl E DCl E V guessed V V B´ / cm-1 guessed ? ? v´= 3 22 28 3 2 24 18 2 21 1 14 1 ? 17 v´= 0 ´ 14 10 11 V guessed guessed V V 3 v´= 0 B´ / cm-1 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-170424.pxp; Gr:21, Lay:25

HCl DCl E/cm-1 V E V guessed E DE=E(v´)-E(v´-1)/ cm-1 ? ? 3 22 28 2 3 18 24 2 21 1 14 1 ? 17 14 10 11 V guessed E 3 v´= 0 DE=E(v´)-E(v´-1)/ cm-1 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-170424a.pxp; Gr:18, Lay:24

HCl V E/cm-1 DCl E V E B´ / cm-1 guessed ? ? v´= 3 22 28 2 3 18 24 2 21 1 14 ? 1 17 v´= 0 14 10 11 guessed 3 v´= 0 B´ / cm-1 https://notendur.hi.is/~agust/rannsoknir/rempi/dcl/PXP-170424a.pxp; Gr:21, Lay:25