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

Authorized Users Only
2016
Authors
Ostojić, Bojana
Schwerdtfeger, P.
Bunker, P. R.
Jensen, Per
Article (Published version)
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Abstract
We present the results of ab initio calculations for the lower electronic states of the Group 15 (pnictogen) dihydrides, SbH2 and BiH2. 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 SbH2, 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 SbH2. Excellent agreement is obtained with the results of matrix isolation infrared spectroscopic studies and with gas phase electronic spectroscopic studies in absorption. For the heavier dihydride BiH2 we calculate bending potential curves and the spin-orbit coupling con...stant for comparison. For SbH2 we further study the local mode vibrational behavior and the formation of rovibronic energy level clusters in high angular momentum states.

Keywords:
SbH2 / BiH2 / Ab initio 3D potential energy surfaces / Renner effect / Spin-orbit coupling / Rovibrational spectra / Local mode vibrations / Rovibronic energy level clustering
Source:
Journal of Molecular Spectroscopy, 2016, 330, 130-141
Publisher:
  • Academic Press Inc Elsevier Science, San Diego
Projects:
  • The study of physicochemical and biochemical processes in living environment that have impacts on pollution and the investigation of possibilities for minimizing the consequences (RS-172001)
  • Deutsche Forschungsgemeinschaft
  • Fonds der Chemischen Industrie

DOI: 10.1016/j.jms.2016.03.004

ISSN: 0022-2852

WoS: 000390634600017

Scopus: 2-s2.0-85003516089
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/1904
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