THEORETICAL SPECTROSCOPIC DATA FOR THE X2B1 AND A2A1 STATES OF H2S
作者： Souad Lahmar , Zohra Ben Lakhdar , Gilberte Chambaud , Pavel Rosmus , None
DOI: 10.1016/0166-1280(94)03969-R
关键词: Electron pair 、 Chemistry 、 Ab initio 、 Wave function 、 Eigenfunction 、 Absorption spectroscopy 、 Electric dipole moment 、 Atomic physics 、 Transition dipole moment 、 Potential energy
摘要: Abstract Coupled electron pair (CEPA) electronic wave functions have been used to calculate the three-dimensional potential energy of two lowest doublet states X2B1 and A2A1 H2S+. The near-equilibrium for state has in variational calculations ro-vibrational levels up 10 000 cm−1. Rotationally resolved absorption spectra three fundamental transitions calculated ab initio using electric dipole moment eigenfunctions. absolute line strengths are given most intense transitions.
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