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High accuracy wave functions and eigenenergies for vibration–rotation states of diatomic molecules
Author(s) -
Mohammad S. Noor
Publication year - 1980
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.560170509
Subject(s) - diatomic molecule , wave function , exponential function , chemistry , vibration , function (biology) , rotation (mathematics) , molecule , atomic physics , simple (philosophy) , quantum mechanics , physics , computational chemistry , mathematical analysis , mathematics , geometry , philosophy , epistemology , evolutionary biology , biology
Abstract A solution of the wave equation for the rotational–vibrational motion in diatomic molecules with a new exponential potential function is carried out in detail. The solution gives simple expressions for the wave functions, eigenenergies, and other related spectroscopic constants. With these expressions Franck–Condon factors for the R branches of the A 1 ∑ u − ‐ X 1 ∑ g +band system of Ca 2 , have been calculated which are in excellent agreement with experiment. Various strengths and weaknesses of the present method are also discussed.