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CCSD(T)‐F12 investigations on HBNH and its isotopologues
Author(s) -
Brites Vincent,
Léonard Céline
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23061
Subject(s) - rotational–vibrational spectroscopy , isotopologue , potential energy surface , ab initio , potential energy , zero point energy , physics , atomic physics , ground state , propyne , chemistry , quantum mechanics , molecule , excited state , photochemistry
CCSD(T)‐F12 ab initio computations are performed to investigate the isomerization path between HBNH and BNH 2 , and the six‐dimensional potential energy surface of the electronic ground state X̃ 1 Σ + of the linear isomer. The equilibrium geometries and harmonic wavenumbers obtained at the CCSD(T)‐F12a/aug‐cc‐pVTZ level of theory are nearly those computed with the CCSD(T)/aug‐cc‐pV5Z level, but with a smaller amount of CPU time for the evaluation of the total energy. The analytical representation of the potential energy surface is used in variational calculations of the rovibrational energy levels of H 11 BNH and isotopologues. The computed rovibrational energy levels are compared with the available experimental data, and a good agreement is generally noticed. We also propose an assignment of the rovibrational energy levels of H 11 BNH up to 3000 cm −1 above the zero point energy. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012