1. agust,www,....October08/HClPot-RyvsV-041108.ppt & agust,heima,...October08/HCl-Potentials-041108ak.pxp & agust,heima,...October08/FCF-FvsV-041108ak.pxp Agust,heima.../REMPI/HCl/October08/HCl-Potentials-061108.pxp Agust,heima.../REMPI/HCl/October/HCl-pot-061108.xls Agust,www.../rempi/hcl/October/HClPot-RyvsV-061108.ppt

2. UVb=76155.60325+ 90698.92178*(1-exp(-0.298186647*(rx1a-2.512)))^2 UF=81555.3875+ 34464.17877*(1-exp(-1.693310523*(rx1a-1.295)))^2 UVa=75810.73+ 11992.04591*(1-exp(-0.96537314*(rx1a-2.512)))^2 UE=82671.21667+7.14e4*(re-1.43387)^2 Agust,heima.../REMPI/HCl/HCl,agust07-/HCl-Potentials-050907vhwak.pxp Agust,heima.../REMPI/HCl/HCl,agust07-/HCl-pot-040907.xls Agust,www.../rempi/hcl/HCl,agust07-/HCl,V,F,E,X-pot-050907ak.ppt NB!: this turns out to be wrong Morse potential (see below)

3. U(F) U(V) V´=3 V´=9 V´=11 V´=0 V´=14 V´=28 agust,heima,...October08/HCl-Potentials-041108ak.pxp NB!: this turns out to be wrong Morse potential (see below)

4. => According to the experimental Morse potentials above for the F and the V state and assuming the interaction strength (W 12 ) to increase with increasing vibrational wavefunction overlap integrals, W 12 for the interaction, F,v´=0 V,v´ will increase gradually with, say, v´(V) = 8 – 28 ! FCF calculation:

5. ——>Calculation of Franck-Condon factor<—— v(F)FCFv´(V)FC-factor 03 77406.253.73888e-06 04 78108.601.81532e-05 05 78800.237.22745e-05 06 79481.150.000245697 07 80151.350.000733284 08 80810.830.00196067 09 81459.600.00476971 010 82097.650.0106854 011 82724.980.0222606 012 83341.600.0434718 013 83947.500.0801148 014 84542.680.140125 015 85127.140.233742 016 85700.890.373423 017 86263.920.573477 018 86816.240.849361 019 87357.841.2167 020 87888.721.69009 021 88408.882.28178 022 88918.333.00044 023 89417.063.85005 024 89905.074.82909 025 90382.375.93015 026 90848.957.13995 027 91304.828.43976 028 91749.969.80623 The sum of Franck-Condon factors =50.5187 V´=16 V´=28 agust,heima,...October08/FCF-FvsV-041108ak.pxp

6. V´=16 V´=11 V´=9

7. Agust,heima.../REMPI/HCl/October08/HCl-Potentials-061108.pxp Morse pot. For V state corrected Agust,heima.../REMPI/HCl/October/HCl-pot-061108.xls Agust,www.../rempi/hcl/October/HClPot-RyvsV-061108.ppt UVb=76155.60325+ 90698.92178*(1-exp(-0.298186647*(rx1a-2.512)))^2 WRONG! UVbb=76155.60325+ 25910.20228*(1-exp(-0.557896777*(rx1a-2.512)))^2 Corrected!

8. Agust,heima.../REMPI/HCl/October08/HCl-Potentials-061108a.pxp Morse pot. For V state corrected Agust,heima.../REMPI/HCl/October/HCl-pot-061108.xls Agust,www.../rempi/hcl/October/HClPot-RyvsV-061108.ppt UVbb=76155.60325+ 25910.20228*(1-exp(-0.557896777*(rx1a-2.512)))^2 Corrected!

9. UVbb=76155.60325+ 25910.20228*(1-exp(-0.557896777*(rx1a-2.512)))^2 U(V) calculated by FCF 1 => good consistancy

10. UVbb=76155.60325+ 25910.20228*(1-exp(-0.557896777*(rx1a-2.512)))^2 i.e. corrected Morse pot. V´=9 V´=10 V´=11

11. v´(V)FCF (see Above) W12 estimated/relative 1) 150.23374210937.44736 140.1401256556.843918 130.08011483748.797425 120.04347182034.168117 110.02226061041.636251 100.0106854500 90.00476971223.188182 80.0019606791.7452786 1) see: agust,heima.../REMPI/HCl/October/HCl-pot-061108.xls i.e. Assuming W 12 (v´=10) to be about 500 cm -1 the bold values are derived by proportionality calculations.