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 . .

TY  - JOUR
AU  - Ostojić, Bojana
AU  - Bunker, P. R.
AU  - Schwerdtfeger, Peter
AU  - Assadollahzadeh, B.
AU  - Jensen, Per
PY  - 2011
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/906
AB  - The present study of MgOMg is a continuation of our theoretical work on Group 2 M2O hypermetallic oxides. Previous ab initio calculations have shown that MgOMg has a linear (1)Sigma(+)(g) ground electronic state and a very low lying first excited triplet electronic state that is also linear; the triplet state has (3)Sigma(+)(u) symmetry. No gas phase spectrum of this molecule has been assigned, and here we simulate the infrared absorption spectrum for both states. 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 based on full-valence complete active space self-consistent field (FV-CASSCF) wavefunctions with a cc-pCVQZ basis set. A variational MORBID calculation using our potential energy and dipole moment surfaces is performed to determine rovibrational term values and to simulate the infrared absorption spectrum of the two states. We also calculate the dipole polarizability of both states at their equilibrium geometry in order to assist in the interpretation of future beam deflection experiments. Finally, in order to assist in the analysis of the electronic spectrum, we calculate the vertical excitation energies, and electric dipole transition matrix elements, for six excited singlet states and five excited triplet states using the state-average full valence CASSCF-MRCISD/aug-cc-pCVQZ procedure.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - The predicted spectrum of the hypermetallic molecule MgOMg
VL  - 13
IS  - 16
SP  - 7546
EP  - 7553
DO  - 10.1039/c0cp02996c
ER  - 

@article{
author = "Ostojić, Bojana and Bunker, P. R. and Schwerdtfeger, Peter and Assadollahzadeh, B. and Jensen, Per",
year = "2011",
abstract = "The present study of MgOMg is a continuation of our theoretical work on Group 2 M2O hypermetallic oxides. Previous ab initio calculations have shown that MgOMg has a linear (1)Sigma(+)(g) ground electronic state and a very low lying first excited triplet electronic state that is also linear; the triplet state has (3)Sigma(+)(u) symmetry. No gas phase spectrum of this molecule has been assigned, and here we simulate the infrared absorption spectrum for both states. 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 based on full-valence complete active space self-consistent field (FV-CASSCF) wavefunctions with a cc-pCVQZ basis set. A variational MORBID calculation using our potential energy and dipole moment surfaces is performed to determine rovibrational term values and to simulate the infrared absorption spectrum of the two states. We also calculate the dipole polarizability of both states at their equilibrium geometry in order to assist in the interpretation of future beam deflection experiments. Finally, in order to assist in the analysis of the electronic spectrum, we calculate the vertical excitation energies, and electric dipole transition matrix elements, for six excited singlet states and five excited triplet states using the state-average full valence CASSCF-MRCISD/aug-cc-pCVQZ procedure.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "The predicted spectrum of the hypermetallic molecule MgOMg",
volume = "13",
number = "16",
pages = "7546-7553",
doi = "10.1039/c0cp02996c"
}

Ostojić, B., Bunker, P. R., Schwerdtfeger, P., Assadollahzadeh, B.,& Jensen, P.. (2011). The predicted spectrum of the hypermetallic molecule MgOMg. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 13(16), 7546-7553.
https://doi.org/10.1039/c0cp02996c

Ostojić B, Bunker PR, Schwerdtfeger P, Assadollahzadeh B, Jensen P. The predicted spectrum of the hypermetallic molecule MgOMg. in Physical Chemistry Chemical Physics. 2011;13(16):7546-7553.
doi:10.1039/c0cp02996c .

Ostojić, Bojana, Bunker, P. R., Schwerdtfeger, Peter, Assadollahzadeh, B., Jensen, Per, "The predicted spectrum of the hypermetallic molecule MgOMg" in Physical Chemistry Chemical Physics, 13, no. 16 (2011):7546-7553,
https://doi.org/10.1039/c0cp02996c . .

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 . .