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Theoretical study of spectroscopic constants and molecular properties of rare‐gas diatomic cations
Author(s) -
Bera N. C.,
Bhattacharyya I.,
Das A. K.
Publication year - 2006
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.21222
Subject(s) - diatomic molecule , chemistry , morse potential , ab initio , molecule , rare gas , computational chemistry , thermodynamics , atomic physics , physics , organic chemistry
Ab initio and density functional methods are applied to study the spectroscopic constants and molecular properties of the diatomic cations He 2 + , Ne 2 + , Ar 2 + , HeNe + , and HeAr + . Among these cations, HeAr + is found to be weakly bound and its spectroscopic constants are calculated using the Lennard‐Jones potential. The other molecules that are strongly bound obey Morse potential, and their spectroscopic constants are calculated accordingly. The calculated spectroscopic constants agree very well with the theoretical and experimental values wherever available. Most of the spectroscopic constants and molecular properties are reported for the first time. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007