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Rovibrational spectra of bounded diatomic molecules
Author(s) -
Lumb Sonia,
Lumb Shalini,
Prasad Vinod
Publication year - 2017
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.25339
Subject(s) - rotational–vibrational spectroscopy , diatomic molecule , bound state , bounded function , atomic physics , physics , spectral line , matrix (chemical analysis) , chemistry , radius , molecule , quantum mechanics , mathematical analysis , mathematics , computer security , chromatography , computer science
Spectra of a bounded diatomic molecule is studied numerically. Shifted Deng–Fan oscillator potential has been used to model the molecule. The accurate five‐point finite difference method has been used to solve the Schrödinger equation for rovibrational motion of the molecule. The energies of the bound states as well as free states of the molecule have been calculated. In addition, radial matrix elements like 〈 ψ i | r n | ψ j 〉 , n = 1, 2, and 3 have been calculated. These have been used to calculate the2 l‐pole static polarizabilities. The variation of bound state energies, matrix elements and2 l‐pole static polarizabilities with the boundary radius has also been studied. The Stark effect in case of this bounded system has also been investigated.