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Theoretical determination of vibration‐rotation properties for the B 1 Σ + u state of H 2
Author(s) -
Moody Sandra Z.,
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.560040712
Subject(s) - adiabatic process , virial coefficient , born–oppenheimer approximation , chemistry , state (computer science) , atomic physics , vibration , rotation (mathematics) , quantum , adiabatic theorem , virial theorem , thermodynamics , quantum mechanics , physics , computational chemistry , mathematics , molecule , geometry , algorithm , galaxy
Kolos and Wolniewicz calculations for the B 1 σ + u state of H 2 are used to determine theoretical Dunham coefficients and rotational constants D v and H v . Use of the virial theorem leads to an equilibrium separation R e significantly in error. Adiabatic corrections to the Born‐Oppenheimer potential yield appreciable changes in Y 10 and Y 01 , but very small corrections for other constants. Theoretical vibrational constants are found that are in excellent agreement with the experimental constants of Wilkinson. Theoretical values of D v and H v are believed to be more reliable than those available from experiment. Both D v and H v curves are monotonically decreasing up to vibrational quantum number v = 25.