TY  - 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 . .