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The predicted spectrum of the hypermetallic molecule MgOMg

Samo za registrovane korisnike
2011
Autori
Ostojić, Bojana
Bunker, P. R.
Schwerdtfeger, Peter
Assadollahzadeh, B.
Jensen, Per
Članak u časopisu (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentu
Apstrakt
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 ca...lculate 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.

Izvor:
Physical Chemistry Chemical Physics, 2011, 13, 16, 7546-7553
Izdavač:
  • Royal Soc Chemistry, Cambridge
Finansiranje / projekti:
  • Deutsche Forschungsgemeinschaft
  • Fonds der Chemischen Industrie
  • Sinteza, karakterizacija i testiranje katalitičkih svojstava specijalno dizajniranih materijala (RS-142019)
  • Marsden Fund (Wellington)

DOI: 10.1039/c0cp02996c

ISSN: 1463-9076

PubMed: 21431108

WoS: 000289203800034

Scopus: 2-s2.0-79953890311
[ Google Scholar ]
6
7
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/906
Kolekcije
  • Radovi istraživača / Researchers' publications
Institucija/grupa
IHTM
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 . .

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