The fragmentation of SH(A2Σ+): Ab initio calculations of spin‐orbit and coriolis interactions
作者： M. Riad Manaa
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摘要: The electronic structure aspects of the fragmentation A2Σ+ state SH via predissociation and photodissociation processes, SH(A2Σ+, v, N, F1/F2) S(3PJ) + H(2S) SH(X2Π, e/f) are considered by ab initio configuration interaction (CI) calculations. All relevant interstates A2Σ+, X2Π, 14Σ−, 12Σ−, 14Π spin-orbit induced matrix elements, treated within full microscopic Breit-Pauli approximation, Coriolis (electronic orbital angular momentum) couplings determined based on wavefunctions comprised 680000-860000 functions. © 1995 John Wiley & Sons, Inc.
sci-hub.se 参考文章(25)
Kate K. Docken, Juergen Hinze, LiH Potential Curves and Wavefunctions for X 1Σ+, A 1Σ+, B 1Π, 3Σ+, and 3Π Journal of Chemical Physics. ,vol. 57, pp. 4928- 4936 ,(1972) , 10.1063/1.1678164
Sherwin J. Singer, Karl F. Freed, Yehuda B. Band, Photodissociation of Diatomic Molecules to Open Shell Atoms Advances in Chemical Physics. ,vol. 61, pp. 1- 113 ,(2007) , 10.1002/9780470142851.CH1
B. H. Lengsfield, General second‐order MCSCF theory for large CI expansions The Journal of Chemical Physics. ,vol. 77, pp. 4073- 4083 ,(1982) , 10.1063/1.444317
M. D. Person, K. Q. Lao, B. J. Eckholm, L. J. Butler, Molecular dissociation dynamics of H2S at 193.3 nm studied via emission spectroscopy Journal of Chemical Physics. ,vol. 91, pp. 812- 820 ,(1989) , 10.1063/1.457133
Pablo J. Bruna, Gerhard Hirsch, Characterization of the excited electronic states of the SH radical by ab initio methods Molecular Physics. ,vol. 61, pp. 1359- 1380 ,(1987) , 10.1080/00268978700101851
J. Zoval, D. Imre, V. A. Apkarian, Spectroscopy of SH (A–X) transition in Ar and Kr matrices: The caging of predissociation Journal of Chemical Physics. ,vol. 98, pp. 1- 7 ,(1993) , 10.1063/1.464654
Z. Xu, B. Koplitz, C. Wittig, Kinetic and internal energy distributions via velocity‐aligned Doppler spectroscopy: The 193 nm photodissociation of H2S and HBr The Journal of Chemical Physics. ,vol. 87, pp. 1062- 1069 ,(1987) , 10.1063/1.453339
Harry Partridge, Near Hartree-Fock quality GTO basis sets for the first- and third-row atoms Journal of Chemical Physics. ,vol. 90, pp. 1043- 1047 ,(1989) , 10.1063/1.456157
Gérard Parlant, Jörg Senekowitsch, Stephen V. ONeil, David R. Yarkony, Spin‐forbidden decay of the dication HS2+ The Journal of Chemical Physics. ,vol. 94, pp. 7208- 7211 ,(1991) , 10.1063/1.460203
D. A. Ramsay, Absorption Spectra of SH and SD Produced by Flash Photolysis of H2S and D2S The Journal of Chemical Physics. ,vol. 20, pp. 1920- 1927 ,(1952) , 10.1063/1.1700339