%0 Journal Article %1 ISI:000294108600001 %A Rodriguez-Betancourtt, V. M. %A Quezada-Navarro, V. M. %A Neff, M. %A Rauhut, G. %D 2011 %J Chem. Phys. %K configuration theoretische stuttgart calculations,FNCO coupled-cluster chemie isomers,Vibrational from:alexanderdenzel frequencies,Explicitly rauhut calculations Anharmonic interaction theochem %N 1-3 %P 1–4 %R 10.1016/j.chemphys.2011.06.015 %T Anharmonic frequencies of ［F, C, N, X］ isomers (X = O, S) obtained from explicitly correlated coupled-cluster calculations %U http://dx.doi.org/10.1016/j.chemphys.2011.06.015 %V 387 %X Fundamental vibrational transitions of fluorine fulminate (FCNO), fluorine isofulminate (FONC), fluorine cyanate (FOCN), fluorine isocyanate (FNCO) and their sulfur containing analogues have been determined from state-specific vibrational configuration interaction calculations (VCI) based on potential energy surfaces obtained from explicitly correlated coupled-cluster calculations, CCSD(T)-F12a. While the agreement with available experimental data was found to be excellent for the FNCO isomer, the data provided for all other isomers constitute theoretical predictions. © 2011 Elsevier B.V. All rights reserved.

@article{ISI:000294108600001, abstract = {Fundamental vibrational transitions of fluorine fulminate (FCNO), fluorine isofulminate (FONC), fluorine cyanate (FOCN), fluorine isocyanate (FNCO) and their sulfur containing analogues have been determined from state-specific vibrational configuration interaction calculations (VCI) based on potential energy surfaces obtained from explicitly correlated coupled-cluster calculations, CCSD(T)-F12a. While the agreement with available experimental data was found to be excellent for the FNCO isomer, the data provided for all other isomers constitute theoretical predictions. {\textcopyright} 2011 Elsevier B.V. All rights reserved.}, added-at = {2019-02-15T17:47:56.000+0100}, author = {Rodriguez-Betancourtt, V. M. and Quezada-Navarro, V. M. and Neff, M. and Rauhut, G.}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2a8a32eba718cb66c4801eb9e6ff601ab/theochem}, doi = {10.1016/j.chemphys.2011.06.015}, interhash = {61f984d9d427dab60a3fa845e1f783fa}, intrahash = {a8a32eba718cb66c4801eb9e6ff601ab}, issn = {03010104}, journal = {Chem. Phys.}, keywords = {configuration theoretische stuttgart calculations,FNCO coupled-cluster chemie isomers,Vibrational from:alexanderdenzel frequencies,Explicitly rauhut calculations Anharmonic interaction theochem}, month = aug, number = {1-3}, pages = {1–4}, timestamp = {2019-02-15T16:47:56.000+0100}, title = {{Anharmonic frequencies of ［F, C, N, X］ isomers (X = O, S) obtained from explicitly correlated coupled-cluster calculations}}, url = {http://dx.doi.org/10.1016/j.chemphys.2011.06.015}, volume = 387, year = 2011 }