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Ab initio potential energy surface and vibration‐rotation energy levels of sulfur dioxide
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.24765
Subject(s) - ab initio , electronic correlation , chemistry , coupled cluster , potential energy surface , potential energy , isotopologue , atomic physics , valence (chemistry) , adiabatic process , ground state , molecular physics , molecule , physics , quantum mechanics , organic chemistry
An accurate potential energy surface of sulfur dioxide, SO 2 , in its ground electronic stateX ∼ 1A 1has been determined from ab initio calculations using the coupled‐cluster approach in conjunction with the correlation‐consistent basis sets up to septuple‐zeta quality. The results obtained with the conventional and explicitly correlated coupled‐cluster methods are compared. The role of the core–electron correlation, higher‐order valence–electron correlation, scalar relativistic, and adiabatic effects in determining the structure and dynamics of the SO 2 molecule is discussed. The vibration‐rotation energy levels of the 32 SO 2 and 34 SO 2 isotopologues were predicted using a variational approach. It was shown that the inclusion of the aforementioned effects was mandatory to attain the “spectroscopic” accuracy. © 2017 Wiley Periodicals, Inc.