The Predicted Spectrum and Singlet-Triplet Interaction of the Hypermetallic Molecule SrOSr
Само за регистроване кориснике
2013
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
In accordance with previous studies in our group on Be, Mg, and Ca hypermetallic oxides, we find that SrOSr has a linear (X) over tilde (1)Sigma(+)(g) ground electronic state and a very low lying first excited (a) over tilde (3)Sigma(+)(u) triplet electronic state. No gas-phase spectrum of this molecule has been assigned yet, and to encourage and assist in its discovery we present a complete ab initio simulation, with absolute intensities, of the infrared absorption spectrum for both electronic states. The three-dimensional potential energy surfaces and the electric dipole moment surfaces of the (X) over tilde (1)Sigma(+)(g) and (a) over tilde (3)Sigma(+)(u) electronic states are calculated using a multireference configuration interaction (MRCISD) approach in combination with internally contracted rnultireference perturbation theory (RS2C) based on complete active space self consistent field (CASSCF) wave functions applying a Sadlej pVTZ basis set for both O and Sr and the Stuttgart re...lativistic small core effective core potential for Sr. The infrared spectra are simulated using the MORBID program system. We also calculate vertical excitation energies and transition moments for several excited singlet and triplet electronic states in order to predict the positions and intensities of the most prominent singlet and triplet electronic absorption bands. Finally, for this heavy molecule, we calculate the singlet-triplet interaction matrix elements between close-lying vibronic levels of the (X) over tilde and (a) over tilde electronic states and find them to be,very small.
Извор:
Journal of Physical Chemistry A, 2013, 117, 39, 9370-9379Издавач:
- American Chemical Society (ACS)
Финансирање / пројекти:
- Проучавање физичкохемијских и биохемијских процеса у животној средини који утичу на загађење и истраживање могућности за минимизирање последица (RS-172001)
- Alexander von Humboldt Foundation (Germany)
- Deutsche Forschungsgemeinschaft
- Fonds der Chemischen Industrie
DOI: 10.1021/jp310531s
ISSN: 1089-5639
PubMed: 23506078
WoS: 000326300600008
Scopus: 2-s2.0-84885195405
Институција/група
IHTMTY - JOUR AU - Ostojić, Bojana AU - Jensen, Per AU - Schwerdtfeger, Peter AU - Bunker, P. R. PY - 2013 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1254 AB - In accordance with previous studies in our group on Be, Mg, and Ca hypermetallic oxides, we find that SrOSr has a linear (X) over tilde (1)Sigma(+)(g) ground electronic state and a very low lying first excited (a) over tilde (3)Sigma(+)(u) triplet electronic state. No gas-phase spectrum of this molecule has been assigned yet, and to encourage and assist in its discovery we present a complete ab initio simulation, with absolute intensities, of the infrared absorption spectrum for both electronic states. The three-dimensional potential energy surfaces and the electric dipole moment surfaces of the (X) over tilde (1)Sigma(+)(g) and (a) over tilde (3)Sigma(+)(u) electronic states are calculated using a multireference configuration interaction (MRCISD) approach in combination with internally contracted rnultireference perturbation theory (RS2C) based on complete active space self consistent field (CASSCF) wave functions applying a Sadlej pVTZ basis set for both O and Sr and the Stuttgart relativistic small core effective core potential for Sr. The infrared spectra are simulated using the MORBID program system. We also calculate vertical excitation energies and transition moments for several excited singlet and triplet electronic states in order to predict the positions and intensities of the most prominent singlet and triplet electronic absorption bands. Finally, for this heavy molecule, we calculate the singlet-triplet interaction matrix elements between close-lying vibronic levels of the (X) over tilde and (a) over tilde electronic states and find them to be,very small. PB - American Chemical Society (ACS) T2 - Journal of Physical Chemistry A T1 - The Predicted Spectrum and Singlet-Triplet Interaction of the Hypermetallic Molecule SrOSr VL - 117 IS - 39 SP - 9370 EP - 9379 DO - 10.1021/jp310531s ER -
@article{ author = "Ostojić, Bojana and Jensen, Per and Schwerdtfeger, Peter and Bunker, P. R.", year = "2013", abstract = "In accordance with previous studies in our group on Be, Mg, and Ca hypermetallic oxides, we find that SrOSr has a linear (X) over tilde (1)Sigma(+)(g) ground electronic state and a very low lying first excited (a) over tilde (3)Sigma(+)(u) triplet electronic state. No gas-phase spectrum of this molecule has been assigned yet, and to encourage and assist in its discovery we present a complete ab initio simulation, with absolute intensities, of the infrared absorption spectrum for both electronic states. The three-dimensional potential energy surfaces and the electric dipole moment surfaces of the (X) over tilde (1)Sigma(+)(g) and (a) over tilde (3)Sigma(+)(u) electronic states are calculated using a multireference configuration interaction (MRCISD) approach in combination with internally contracted rnultireference perturbation theory (RS2C) based on complete active space self consistent field (CASSCF) wave functions applying a Sadlej pVTZ basis set for both O and Sr and the Stuttgart relativistic small core effective core potential for Sr. The infrared spectra are simulated using the MORBID program system. We also calculate vertical excitation energies and transition moments for several excited singlet and triplet electronic states in order to predict the positions and intensities of the most prominent singlet and triplet electronic absorption bands. Finally, for this heavy molecule, we calculate the singlet-triplet interaction matrix elements between close-lying vibronic levels of the (X) over tilde and (a) over tilde electronic states and find them to be,very small.", publisher = "American Chemical Society (ACS)", journal = "Journal of Physical Chemistry A", title = "The Predicted Spectrum and Singlet-Triplet Interaction of the Hypermetallic Molecule SrOSr", volume = "117", number = "39", pages = "9370-9379", doi = "10.1021/jp310531s" }
Ostojić, B., Jensen, P., Schwerdtfeger, P.,& Bunker, P. R.. (2013). The Predicted Spectrum and Singlet-Triplet Interaction of the Hypermetallic Molecule SrOSr. in Journal of Physical Chemistry A American Chemical Society (ACS)., 117(39), 9370-9379. https://doi.org/10.1021/jp310531s
Ostojić B, Jensen P, Schwerdtfeger P, Bunker PR. The Predicted Spectrum and Singlet-Triplet Interaction of the Hypermetallic Molecule SrOSr. in Journal of Physical Chemistry A. 2013;117(39):9370-9379. doi:10.1021/jp310531s .
Ostojić, Bojana, Jensen, Per, Schwerdtfeger, Peter, Bunker, P. R., "The Predicted Spectrum and Singlet-Triplet Interaction of the Hypermetallic Molecule SrOSr" in Journal of Physical Chemistry A, 117, no. 39 (2013):9370-9379, https://doi.org/10.1021/jp310531s . .