An ab initio study of SbH2 and BiH2: the renner effect, spin-orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH2

Jensen, Per

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https://hdl.handle.net/2142/91170 Copy

Description

Title

An ab initio study of SbH2 and BiH2: the renner effect, spin-orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH2

Author(s)

Jensen, Per

Contributor(s)

• Bunker, Phil
• Schwerdtfeger, Peter
• Ostojic, Bojana

Issue Date

2016-06-22

Keyword(s)

Small molecules

Abstract

We present the results of {\it ab initio} calculations for the lower electronic states of the Group 15 (pnictogen) dihydrides, SbH$_2$ and BiH$_2$. For each of these molecules the two lowest electronic states become degenerate at linearity and are therefore subject to the Renner effect. Spin-orbit coupling is also strong in these two heavy-element containing molecules. For the lowest two electronic states of SbH$_2$, we construct the three dimensional potential energy surfaces and corresponding dipole moment and transition moment surfaces by multi-reference configuration interaction techniques. Including both the Renner effect and spin-orbit coupling, we calculate term values and simulate the rovibrational and rovibronic spectra of SbH$_2$. Excellent agreement is obtained with the results of matrix isolation infrared spectroscopic studies and with gas phase electronic spectroscopic studies in absorption [1,2]. For the heavier dihydride BiH$_2$ we calculate bending potential curves and the spin-orbit coupling constant for comparison. For SbH$_2$ we further study the local mode vibrational behavior and the formation of rovibronic energy level clusters in high angular momentum states. \hspace{2.0truemm} \noindent [1] X.~Wang, P.~F.~Souter and L.~Andrews, J. Phys. Chem. A 107, 4244-4249 (2003) \noindent [2] N.~Basco and K.~K.~Lee, Spectroscopy Letters 1, 13-15 (1968)

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

En

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http://hdl.handle.net/2142/91170

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Copyright 2016 by the authors

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