LASER INDUCED FLUORESCENCE SPECTROSCOPY OF THE SiNSi RADICAL II: IDENTIFICATIONS OF THE A2A1, B2B1, AND D2Sg+ STATES C. MOTOYOSHI, Y. SUMIYOSHI, Y. ENDO.

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Presentation transcript:

LASER INDUCED FLUORESCENCE SPECTROSCOPY OF THE SiNSi RADICAL II: IDENTIFICATIONS OF THE A2A1, B2B1, AND D2Sg+ STATES C. MOTOYOSHI, Y. SUMIYOSHI, Y. ENDO Department of Basic Science, The University of Tokyo, Tokyo 153-8902, Japan M. FUKUSHIMA, T. ISHIWATA Faculty of Information Sciences, Hiroshima City University, Hiroshima 731-3194, Japan

Background of the Study Observation of LIF spectra of species containing Si and N in the near UV region　(30,000 – 34,000 cm–1) Assigned the species to be linear SiNSi for the 2Du – 2Pg system (previous talk) However, there remained more vibronic bands, which could not be assigend to the 2Du – 2Pg system

Low-resolution LIF spectrum vibronic bands for the 2Du–2Pg system vibronic bands with shorter lifetimes (c. a. 50 ns)

Ab initio calculations MRSDCI+Q / cc-pVTZ (9e in 9o) X 2Pg 7sg 3pu 2pg 5su 12Pu D 2Sg+ C 2Du

High-resolution LIF spectrum G. S. of the observed bands are that of SiNSi P–P and S–P type vibronic bands were observed

Constants for the new bands (cm-1) Pu Tv 30890.051(1) 31116.5016(9) DE 226.45 Aveff Bveff 0.11469(4) 0.11677(2) 104 qv - 2.2(1) - 4.85(4) s 0.008 0.007 unresolved spin components ⇒ vibronic P levels of a S electronic state Su+ Tv 31729.173(1) 31978.677(1) 32336.393(2) DE 839.12 1088.63 1446.34 Bveff 0.11287(2) 0.11484(3) 0.11297(3) s 0.009 0.007 0.021

The D2Sg+ state predicted Te = 31300 cm-1 32400 Su+ (101) predicted Te = 31300 cm-1 vibronically allowed transitions (only u vibronic levels are seen) Forbidden due to centro-symmetry (g/u) +n1(Sg) Su+ (021) 32000 31800 Su+ (001) +n3(Su) Fu 31200 (030) Pu Dg (020) Sg+ 31000 Pu (010) Sg+ (000) 30800

Rotational constants for the D2Sg+ state

Vibrational analysis for the D2Sg+ state All vibronic energies are reproduced within 1 cm–1 Te w1 w2 w3 x22 s (cm-1) 29828(2) 608.0(5) 148(2) 959.6(7) - 5.8(3) 0.65 Be a1 a2 a3 s (cm-1) 0.1132(2) 0 (fixed) - 0.00099(4) 0.00085(9) 0.00008 The D 2Sg+ state has shallower bending potential curve than that of the C 2Du state (w2 = 233 cm-1).

Low-resolution DF spectra C 2Du → X 2Pg D 2Sg+ → X 2Pg

High-resolution DF spectra (030)Pu pumped (010)Pu pumped

Observation of the A2A1 and B2B1 states Fluorescence D(010) pump 12Pu B 2B1 A2A1 D(030) A 2A1 Linear The energy at the linear geometry (12Pu) is estimated to be 13800 cm–1

Potential energies for the A2A1 and B2B1 states MRSDCI+Q / cc-pVTZ (11e in 9o) B2B1 B 2B1 A 2A1 2B2 A2A1 X 2Pg 2A2 Ornellas and Iwata, J. Phys. Chem. 100, 10919 (1996) low lying bent isomer

Low-resolution LIF spectrum in the visible arrows indicate bands containing Si and N atoms

DF spectra from the visible bands

Analysis of the ground vibronic state Observed levels when the 13363 cm-1 band was pumped (in cm-1) Level o.–c. Assignment (000)P1/2 838 - 0.2 (060)mP1/2 140 - 1.8 (000)P3/2 - 1.3 (060)mP3/2 268 – ? 874 285 - 3.4 (020)mP1/2 1039 2.9 (040)kP3/2 310 1.0 (020)mP3/2 1055 3.8 (040)kP1/2 534 1.3 (040)mP3/2 1118 1.8 (080)mP1/2 557 - 2.2 (040)mP1/2 1134 3.1 605 - 2.8 (020)kP1/2 1389 - 3.5 (080)mP3/2 631 2.5 (020)kP3/2 1505 - 3.7 (060)kP1/2 Newly obsered Analyzed using the RT3 program (He and Clouthier, CPC 178, 676 (2008)) The determined parameters for the ground state w2 e ASO s (cm-1) 187.8(3) 0.48(9) 155(2) 2.8

Conclusions A new band system, D2Sg+, has been assigned, which becomes allowed by the vibronic coupling. Dispersed fluorescence spectra from the D state showed new electronic states, which were assigned to states with bent structures (A2A1 and B2B1 states). Low-resolution LIF spectrum for the visible system was observed. Dispersed fluorescences to higher vibronic levels for the ground state have been observed by exciting this system.