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Variational calculations on ammonia using two symmetrical normal modes
Author(s) -
Huang MingJu,
Wolfsberg Max
Publication year - 1991
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.560400841
Subject(s) - potential energy , inversion (geology) , ammonia , computational chemistry , function (biology) , log polar coordinates , chemistry , normal coordinates , variational method , normal mode , generalized coordinates , molecule , physics , mathematical analysis , classical mechanics , quantum mechanics , mathematics , vibration , paleontology , organic chemistry , structural basin , evolutionary biology , biology
Variational calculations have been carried out on the ammonia molecule using two‐dimensional potential energy functions. The two dimensions used are the inversion and symmetrical stretching coordinates. If the potential function includes a term to describe the interaction between these two coordinates, the results are as good as those obtained in other studies using a six‐dimensional potential function. The barrier height for the new potential function is 1857.5 cm −1 .