Rovibrational spectra of bounded diatomic molecules. Issue 6 (5th December 2016)

• Record Type: Journal Article
• Authors: Lumb, Sonia; Lumb, Shalini; Prasad, Vinod
• Is Part Of: International journal of quantum chemistry. Volume 117:Issue 6(2017)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2016-12-05
• Subjects: bounded diatomic molecule -- Deng–Fan oscillator potential -- Stark effect -- static polarizability; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.25339
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract : 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 the 2 l ‐pole static polarizabilities. The variation of bound state energies, matrix elements and 2 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. Abstract : Boundary alters the rovibrational spectrum and hence the number of bound states of a molecule. The energy spectra, radial dipole matrix elements, static polarizability, and Stark shift have been studied as a function of boundary parameter. This study provides an insight into the behavior of trapped molecules, for example, in zeolites or fullerenes and hence can be useful in analyzing actual molecules under analogous situations.