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Theoretical determination of H 2 ground‐state spectroscopic properties
Author(s) -
Wu FunMin,
Beckel Charles L.
Publication year - 2009
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.560070719
Subject(s) - ground state , chemistry , virial coefficient , virial theorem , atomic physics , thermodynamics , state (computer science) , computational chemistry , physics , quantum mechanics , mathematics , algorithm , galaxy
Dunham coefficients a a are here determined for the H 2 ground‐state potential calculated by Kołos and Wolniewicz. From these a a Born‐Oppenheimer spectroscopic constants Y Y are found. Adiabatically corrected Y Y are also calculated. An inaccuracy in a virial theorem result is described. From Kotos‐Wolnie‐wicz eigenenergies theoretical values of B B , D D , and H H are determined. The theoretical Y Y , B B , D D , and H H are compared with experimental values.