Theoretical determination of H 2  ground‐state spectroscopic properties | Zendy

Wu FunMin | Zendy; Beckel Charles L. | Zendy

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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.

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