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Ab Initio Investigation of the Structure of the X2A′, A2A″(12Π) Spectral System of HCO: Theoretical Treatment of the Vibronic and Spin-Orbit-Coupling

✍ Scribed by M. Peric; C.M. Marian; S.D. Peyerimhoff

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
795 KB
Volume
166
Category
Article
ISSN
0022-2852

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✦ Synopsis

An ab initio investigation of the vibronic and the spin-orbit coupling effects in the (X^{2} A^{\prime}, A^{2} A^{\prime \prime}) (\left(1^{2} \Pi\right)) system of (\mathrm{HCO}) is presented. Vibronic energies, intensity distributions within the band progressions, and spin-orbit splittings for levels of different vibronic symmetries are computed. The calculated spin-orbit constant (A^{\text {so }}) is determined to be (69 \mathrm{~cm}^{-1}), roughly a factor of 2.5 larger than that previously assumed. With this value of (A^{\text {so }}), agreement within (0.02 \mathrm{~cm}^{-1}) between our theoretical and experimental fine-structure splittings of the lower vibronic levels is observed. (6) 1994 Academic Pres. Inc.

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