The predicted infrared spectrum of the hypermetallic molecule CaOCa in its lowest two electronic states (X)over-tilde(1)Sigma(+)(g); and (a)over-tilde(3)Sigma(+)(u)
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2012
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This study of CaOCa is our third paper in a series on Group 2 alkaline-earth M2O hypermetallic oxides. As with our previous calculations for BeOBe and MgOMg, the ab initio calculations we report here show that CaOCa has a linear 1 Sigma(+)(g) ground electronic state and a very low lying linear (a) over tilde (3)Sigma(+)(u) first excited triplet electronic state. For CaOCa we determine that the singlet-triplet splitting T-e((a) over tilde) = 386 cm(-1). We calculate the three-dimensional potential energy surface, and the electric dipole moment surfaces, of each of the two states using a multireference configuration interaction (MRCISD) approach in combination with internally contracted multireference perturbation theory (RS2C) based on full-valence complete active space self-consistent field (FV-CASSCF) wavefunctions with a cc-pwCVQZ-DK basis set for Ca and a cc-pCVQZ basis set for O. We simulate the infrared absorption spectra of Ca-40 (OCa)-O-16-Ca-40 in each of these electronic state...s in order to aid in its eventual spectroscopic characterization.
Кључне речи:
CaOCa / Ab initio 3D potential energy surfaces / Rovibronic spectraИзвор:
Journal of Molecular Structure, 2012, 1023, 101-107Издавач:
- Elsevier
Финансирање / пројекти:
- Проучавање физичкохемијских и биохемијских процеса у животној средини који утичу на загађење и истраживање могућности за минимизирање последица (RS-MESTD-Basic Research (BR or ON)-172001)
- Alexander von Humboldt Foundation (Germany)
- Marsden Fund (Wellington)
- German Academic Exchange Service (DAAD)
- International Mobility Fund (Wellington)
- Deutsche Forschungsgemeinschaft
- Fonds der Chemischen Industrie
DOI: 10.1016/j.molstruc.2012.03.048
ISSN: 0022-2860
WoS: 000308971900019
Scopus: 2-s2.0-84864586010
Институција/група
IHTMTY - JOUR AU - Ostojić, Bojana AU - Bunker, P. R. AU - Schwerdtfeger, Peter AU - Gertych, Artur AU - Jensen, Per PY - 2012 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1100 AB - This study of CaOCa is our third paper in a series on Group 2 alkaline-earth M2O hypermetallic oxides. As with our previous calculations for BeOBe and MgOMg, the ab initio calculations we report here show that CaOCa has a linear 1 Sigma(+)(g) ground electronic state and a very low lying linear (a) over tilde (3)Sigma(+)(u) first excited triplet electronic state. For CaOCa we determine that the singlet-triplet splitting T-e((a) over tilde) = 386 cm(-1). We calculate the three-dimensional potential energy surface, and the electric dipole moment surfaces, of each of the two states using a multireference configuration interaction (MRCISD) approach in combination with internally contracted multireference perturbation theory (RS2C) based on full-valence complete active space self-consistent field (FV-CASSCF) wavefunctions with a cc-pwCVQZ-DK basis set for Ca and a cc-pCVQZ basis set for O. We simulate the infrared absorption spectra of Ca-40 (OCa)-O-16-Ca-40 in each of these electronic states in order to aid in its eventual spectroscopic characterization. PB - Elsevier T2 - Journal of Molecular Structure T1 - The predicted infrared spectrum of the hypermetallic molecule CaOCa in its lowest two electronic states (X)over-tilde(1)Sigma(+)(g); and (a)over-tilde(3)Sigma(+)(u) VL - 1023 SP - 101 EP - 107 DO - 10.1016/j.molstruc.2012.03.048 ER -
@article{ author = "Ostojić, Bojana and Bunker, P. R. and Schwerdtfeger, Peter and Gertych, Artur and Jensen, Per", year = "2012", abstract = "This study of CaOCa is our third paper in a series on Group 2 alkaline-earth M2O hypermetallic oxides. As with our previous calculations for BeOBe and MgOMg, the ab initio calculations we report here show that CaOCa has a linear 1 Sigma(+)(g) ground electronic state and a very low lying linear (a) over tilde (3)Sigma(+)(u) first excited triplet electronic state. For CaOCa we determine that the singlet-triplet splitting T-e((a) over tilde) = 386 cm(-1). We calculate the three-dimensional potential energy surface, and the electric dipole moment surfaces, of each of the two states using a multireference configuration interaction (MRCISD) approach in combination with internally contracted multireference perturbation theory (RS2C) based on full-valence complete active space self-consistent field (FV-CASSCF) wavefunctions with a cc-pwCVQZ-DK basis set for Ca and a cc-pCVQZ basis set for O. We simulate the infrared absorption spectra of Ca-40 (OCa)-O-16-Ca-40 in each of these electronic states in order to aid in its eventual spectroscopic characterization.", publisher = "Elsevier", journal = "Journal of Molecular Structure", title = "The predicted infrared spectrum of the hypermetallic molecule CaOCa in its lowest two electronic states (X)over-tilde(1)Sigma(+)(g); and (a)over-tilde(3)Sigma(+)(u)", volume = "1023", pages = "101-107", doi = "10.1016/j.molstruc.2012.03.048" }
Ostojić, B., Bunker, P. R., Schwerdtfeger, P., Gertych, A.,& Jensen, P.. (2012). The predicted infrared spectrum of the hypermetallic molecule CaOCa in its lowest two electronic states (X)over-tilde(1)Sigma(+)(g); and (a)over-tilde(3)Sigma(+)(u). in Journal of Molecular Structure Elsevier., 1023, 101-107. https://doi.org/10.1016/j.molstruc.2012.03.048
Ostojić B, Bunker PR, Schwerdtfeger P, Gertych A, Jensen P. The predicted infrared spectrum of the hypermetallic molecule CaOCa in its lowest two electronic states (X)over-tilde(1)Sigma(+)(g); and (a)over-tilde(3)Sigma(+)(u). in Journal of Molecular Structure. 2012;1023:101-107. doi:10.1016/j.molstruc.2012.03.048 .
Ostojić, Bojana, Bunker, P. R., Schwerdtfeger, Peter, Gertych, Artur, Jensen, Per, "The predicted infrared spectrum of the hypermetallic molecule CaOCa in its lowest two electronic states (X)over-tilde(1)Sigma(+)(g); and (a)over-tilde(3)Sigma(+)(u)" in Journal of Molecular Structure, 1023 (2012):101-107, https://doi.org/10.1016/j.molstruc.2012.03.048 . .