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Ab initio potential energy surface and vibration‐rotation energy levels of beryllium monohydroxide
Author(s) -
Koput Jacek
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24515
Subject(s) - ab initio , chemistry , atomic physics , potential energy , electronic correlation , potential energy surface , beryllium , isotopologue , valence (chemistry) , coupled cluster , ab initio quantum chemistry methods , vibration , molecular physics , physics , molecule , quantum mechanics , organic chemistry
The accurate potential energy surface of beryllium monohydroxide, BeOH, in its ground electronic state X 2A ′has been determined from ab initio calculations using the coupled‐cluster approach in conjunction with the correlation‐consistent core‐valence basis sets up to septuple‐zeta quality. The higher‐order electron correlation, scalar relativistic, and adiabatic effects were taken into account. The BeOH molecule was confirmed to be bent at equilibrium, with the BeOH angle of 141.2° and the barrier to linearity of 129 cm −1 . The vibration‐rotation energy levels of the BeOH and BeOD isotopologues were predicted using a variational approach and compared with recent experimental data. The results can be useful in a further analysis of high‐resolution vibration‐rotation spectra of these interesting species. © 2016 Wiley Periodicals, Inc.