%0 Journal Article %1 ISI:000295545800026 %A Pfeiffer, Florian %A Rauhut, Guntram %D 2011 %J J. Phys. Chem. A %K chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem %N 40 %P 11050–11056 %R 10.1021/jp2064062 %T Anharmonic frequencies of CX₂Y₂(X, Y = O, N, F, H, D) isomers and related systems obtained from vibrational multiconfiguration self-consistent field theory %U http://dx.doi.org/10.1021/jp2064062 %V 115 %X Accurate anharmonic frequencies are provided for molecules of current research, i.e., diazirines, diazomethane, the corresponding fluorinated and deuterated compounds, their dioxygen analogs, and others. Vibrational-state energies were obtained from state-specific vibrational multiconfiguration self-consistent field theory (VMCSCF) based on multilevel potential energy surfaces (PES) generated from explicitly correlated coupled cluster, CCSD(T)-F12a, and double-hybrid density functional calculations, B2PLYP. To accelerate the vibrational structure calculations, a configuration selection scheme as well as a polynomial representation of the PES have been exploited. Because experimental data are scarce for these systems, many calculated frequencies of this study are predictions and may guide experiments to come.

@article{ISI:000295545800026, abstract = {Accurate anharmonic frequencies are provided for molecules of current research, i.e., diazirines, diazomethane, the corresponding fluorinated and deuterated compounds, their dioxygen analogs, and others. Vibrational-state energies were obtained from state-specific vibrational multiconfiguration self-consistent field theory (VMCSCF) based on multilevel potential energy surfaces (PES) generated from explicitly correlated coupled cluster, CCSD(T)-F12a, and double-hybrid density functional calculations, B2PLYP. To accelerate the vibrational structure calculations, a configuration selection scheme as well as a polynomial representation of the PES have been exploited. Because experimental data are scarce for these systems, many calculated frequencies of this study are predictions and may guide experiments to come.}, added-at = {2019-02-15T17:47:57.000+0100}, author = {Pfeiffer, Florian and Rauhut, Guntram}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/23269c63b025be9d4fd29b2f13ac94aa6/theochem}, doi = {10.1021/jp2064062}, interhash = {8a7d07e15b4b3608e0c4f6f93747afb8}, intrahash = {3269c63b025be9d4fd29b2f13ac94aa6}, issn = {10895639}, journal = {J. Phys. Chem. A}, keywords = {chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem}, number = 40, pages = {11050–11056}, pmid = {21894927}, timestamp = {2019-02-15T16:47:57.000+0100}, title = {{Anharmonic frequencies of CX₂Y₂(X, Y = O, N, F, H, D) isomers and related systems obtained from vibrational multiconfiguration self-consistent field theory}}, url = {http://dx.doi.org/10.1021/jp2064062}, volume = 115, year = 2011 }