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The predicted infrared spectrum of the hyperberyllium molecule BeOBe in its (X)over-tilde(1)Sigma(+)(g) and (a)over-tilde(3)Sigma(+)(u) electronic states

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2010
709.pdf (569.9Kb)
Authors
Ostojić, Bojana
Jensen, Per
Schwerdtfeger, Peter
Assadollahzadeh, B.
Bunker, P. R.
Article (Published version)
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Abstract
Hypermetallation is a concept that applies to molecules having metal stoichiometries that exceed normal valence, and BeOBe is just one example of such a molecule. Previous ab initio calculations and spectroscopic studies have shown that BeOBe has a linear (1)Sigma(+)(g) ground electronic state and a very low lying (3)Sigma(+)(u) first excited electronic state. As the gas phase infrared spectrum of this molecule is unknown, we simulate such absorption spectra for both of these electronic states. To this end, we calculate the three-dimensional potential energy surfaces and the electric dipole moment surfaces of each of the two states using a multireference configuration interaction (MRCISD) approach based on full-valence complete active space self-consistent field (FV-CASSCF) wavefunctions. This is followed by variational MORBID calculations, using our potential energy and dipole moment surfaces, in order to determine rovibrational term values and to simulate the infrared absorption spec...trum of both the singlet and triplet states. We also calculate the dipole polarizability for both states at their equilibrium geometry, as this is of interest for probing the molecule in future beam deflection experiments.

Keywords:
BeOBe / Ab initio 3D potential energy surfaces / Rovibrational spectra
Source:
Journal of Molecular Spectroscopy, 2010, 263, 1, 21-26
Publisher:
  • Academic Press Inc Elsevier Science, San Diego
Funding / projects:
  • Deutsche Forschungsgemeinschaft
  • Fonds der Chemischen Industrie
  • Sinteza, karakterizacija i testiranje katalitičkih svojstava specijalno dizajniranih materijala (RS-142019)
  • Marsden Fund (Wellington)

DOI: 10.1016/j.jms.2010.06.008

ISSN: 0022-2852

WoS: 000281617000003

Scopus: 2-s2.0-77956062953
[ Google Scholar ]
10
11
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/711
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - JOUR
AU  - Ostojić, Bojana
AU  - Jensen, Per
AU  - Schwerdtfeger, Peter
AU  - Assadollahzadeh, B.
AU  - Bunker, P. R.
PY  - 2010
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/711
AB  - Hypermetallation is a concept that applies to molecules having metal stoichiometries that exceed normal valence, and BeOBe is just one example of such a molecule. Previous ab initio calculations and spectroscopic studies have shown that BeOBe has a linear (1)Sigma(+)(g) ground electronic state and a very low lying (3)Sigma(+)(u) first excited electronic state. As the gas phase infrared spectrum of this molecule is unknown, we simulate such absorption spectra for both of these electronic states. To this end, we calculate the three-dimensional potential energy surfaces and the electric dipole moment surfaces of each of the two states using a multireference configuration interaction (MRCISD) approach based on full-valence complete active space self-consistent field (FV-CASSCF) wavefunctions. This is followed by variational MORBID calculations, using our potential energy and dipole moment surfaces, in order to determine rovibrational term values and to simulate the infrared absorption spectrum of both the singlet and triplet states. We also calculate the dipole polarizability for both states at their equilibrium geometry, as this is of interest for probing the molecule in future beam deflection experiments.
PB  - Academic Press Inc Elsevier Science, San Diego
T2  - Journal of Molecular Spectroscopy
T1  - The predicted infrared spectrum of the hyperberyllium molecule BeOBe in its (X)over-tilde(1)Sigma(+)(g) and (a)over-tilde(3)Sigma(+)(u) electronic states
VL  - 263
IS  - 1
SP  - 21
EP  - 26
DO  - 10.1016/j.jms.2010.06.008
ER  - 
@article{
author = "Ostojić, Bojana and Jensen, Per and Schwerdtfeger, Peter and Assadollahzadeh, B. and Bunker, P. R.",
year = "2010",
abstract = "Hypermetallation is a concept that applies to molecules having metal stoichiometries that exceed normal valence, and BeOBe is just one example of such a molecule. Previous ab initio calculations and spectroscopic studies have shown that BeOBe has a linear (1)Sigma(+)(g) ground electronic state and a very low lying (3)Sigma(+)(u) first excited electronic state. As the gas phase infrared spectrum of this molecule is unknown, we simulate such absorption spectra for both of these electronic states. To this end, we calculate the three-dimensional potential energy surfaces and the electric dipole moment surfaces of each of the two states using a multireference configuration interaction (MRCISD) approach based on full-valence complete active space self-consistent field (FV-CASSCF) wavefunctions. This is followed by variational MORBID calculations, using our potential energy and dipole moment surfaces, in order to determine rovibrational term values and to simulate the infrared absorption spectrum of both the singlet and triplet states. We also calculate the dipole polarizability for both states at their equilibrium geometry, as this is of interest for probing the molecule in future beam deflection experiments.",
publisher = "Academic Press Inc Elsevier Science, San Diego",
journal = "Journal of Molecular Spectroscopy",
title = "The predicted infrared spectrum of the hyperberyllium molecule BeOBe in its (X)over-tilde(1)Sigma(+)(g) and (a)over-tilde(3)Sigma(+)(u) electronic states",
volume = "263",
number = "1",
pages = "21-26",
doi = "10.1016/j.jms.2010.06.008"
}
Ostojić, B., Jensen, P., Schwerdtfeger, P., Assadollahzadeh, B.,& Bunker, P. R.. (2010). The predicted infrared spectrum of the hyperberyllium molecule BeOBe in its (X)over-tilde(1)Sigma(+)(g) and (a)over-tilde(3)Sigma(+)(u) electronic states. in Journal of Molecular Spectroscopy
Academic Press Inc Elsevier Science, San Diego., 263(1), 21-26.
https://doi.org/10.1016/j.jms.2010.06.008
Ostojić B, Jensen P, Schwerdtfeger P, Assadollahzadeh B, Bunker PR. The predicted infrared spectrum of the hyperberyllium molecule BeOBe in its (X)over-tilde(1)Sigma(+)(g) and (a)over-tilde(3)Sigma(+)(u) electronic states. in Journal of Molecular Spectroscopy. 2010;263(1):21-26.
doi:10.1016/j.jms.2010.06.008 .
Ostojić, Bojana, Jensen, Per, Schwerdtfeger, Peter, Assadollahzadeh, B., Bunker, P. R., "The predicted infrared spectrum of the hyperberyllium molecule BeOBe in its (X)over-tilde(1)Sigma(+)(g) and (a)over-tilde(3)Sigma(+)(u) electronic states" in Journal of Molecular Spectroscopy, 263, no. 1 (2010):21-26,
https://doi.org/10.1016/j.jms.2010.06.008 . .

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