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
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 spectraSource:
Journal of Molecular Spectroscopy, 2010, 263, 1, 21-26Publisher:
- 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-MESTD-MPN2006-2010-142019)
- Marsden Fund (Wellington)
DOI: 10.1016/j.jms.2010.06.008
ISSN: 0022-2852
WoS: 000281617000003
Scopus: 2-s2.0-77956062953
Collections
Institution/Community
IHTMTY - 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 . .