AB-INITIO INVESTIGATION OF THE STRUCTURE OF THE X(2)A', A(2)A''(1(2)PI) SPECTRAL SYSTEM OF HCO - THEORETICAL TREATMENT OF THE VIBRONIC AND SPIN-ORBIT-COUPLING

Authors
PERIC M MARIAN CM PEYERIMHOFF SD
Citation
M. Peric et al., AB-INITIO INVESTIGATION OF THE STRUCTURE OF THE X(2)A', A(2)A''(1(2)PI) SPECTRAL SYSTEM OF HCO - THEORETICAL TREATMENT OF THE VIBRONIC AND SPIN-ORBIT-COUPLING, Journal of molecular spectroscopy, 166(2), 1994, pp. 406-422
Citations number
48
Categorie Soggetti
Spectroscopy,"Physics, Atomic, Molecular & Chemical
Journal title
Journal of molecular spectroscopy → ACNP
ISSN journal
00222852
Volume
166
Issue
2
Year of publication
1994
Pages
406 - 422
Database
ISI
SICI code
0022-2852(1994)166:2<406:AIOTSO>2.0.ZU;2-0
Abstract
An ab initio investigation of the vibronic and the spin-orbit coupling effects in the X2 A', A2 A'' (1 2II) system of HCO is presented. Vibr onic energies, intensity distributions within the band progressions, a nd spin-orbit splittings for levels of different vibronic symmetries a re computed. The calculated spin-orbit constant A(SO) is determined to be 69 cm-1, roughly a factor of 2.5 larger than that previously assum ed. With this value of A(SO), agreement within 0.02 cm-1 between our t heoretical and experimental fine-structure splittings of the lower vib ronic levels is observed. (C) 1994 Academic Press, Inc.