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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, Peter
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
Funding / 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
Note:
  • The peer-reviewed version: https://cer.ihtm.bg.ac.rs/handle/123456789/4311
Related info:
  • Version of
    https://cer.ihtm.bg.ac.rs/handle/123456789/4311

DOI: 10.1016/j.jms.2016.03.004

ISSN: 0022-2852

WoS: 000390634600017

Scopus: 2-s2.0-85003516089
[ Google Scholar ]
3
3
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/1904
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - JOUR
AU  - Ostojić, Bojana
AU  - Schwerdtfeger, Peter
AU  - Bunker, P. R.
AU  - Jensen, Per
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1904
AB  - 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 constant 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.
PB  - Academic Press Inc Elsevier Science, San Diego
T2  - Journal of Molecular Spectroscopy
T1  - An ab initio study of SbH2 and BiH2: The Renner effect, spin-orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH2
VL  - 330
SP  - 130
EP  - 141
DO  - 10.1016/j.jms.2016.03.004
ER  - 
@article{
author = "Ostojić, Bojana and Schwerdtfeger, Peter and Bunker, P. R. and Jensen, Per",
year = "2016",
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 constant 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.",
publisher = "Academic Press Inc Elsevier Science, San Diego",
journal = "Journal of Molecular Spectroscopy",
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",
volume = "330",
pages = "130-141",
doi = "10.1016/j.jms.2016.03.004"
}
Ostojić, B., Schwerdtfeger, P., Bunker, P. R.,& Jensen, P.. (2016). An ab initio study of SbH2 and BiH2: The Renner effect, spin-orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH2. in Journal of Molecular Spectroscopy
Academic Press Inc Elsevier Science, San Diego., 330, 130-141.
https://doi.org/10.1016/j.jms.2016.03.004
Ostojić B, Schwerdtfeger P, Bunker PR, Jensen P. An ab initio study of SbH2 and BiH2: The Renner effect, spin-orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH2. in Journal of Molecular Spectroscopy. 2016;330:130-141.
doi:10.1016/j.jms.2016.03.004 .
Ostojić, Bojana, Schwerdtfeger, Peter, Bunker, P. R., Jensen, Per, "An ab initio study of SbH2 and BiH2: The Renner effect, spin-orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH2" in Journal of Molecular Spectroscopy, 330 (2016):130-141,
https://doi.org/10.1016/j.jms.2016.03.004 . .

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