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A new method to evaluate force constants from experimental spectral data
Author(s) -
Li LeMin,
Liu Yi,
Wang XiuZhen
Publication year - 1994
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19940120503
Subject(s) - chemistry , force constant , series (stratigraphy) , coupling constant , molecule , experimental data , computational chemistry , statistical physics , quantum mechanics , physics , statistics , paleontology , mathematics , organic chemistry , biology
An iterative procedure is proposed to facilitate the determination of molecular vibrational force constants from the experimental fundamental frequencies. Proper restrictions are introduced to the force constants based on physical considerations for getting reasonable results. The experimental data of Coriolis coupling coefficients and isotopic frequency shifts are utilized to reduce the uncertainty of the calculated force constants when they are available. A series of various kinds of molecules have been calculated by this method and the results are satisfactory.