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Theoretical study of the second-order vibrational Stark effect

The behaviour of the harmonic infrared frequency of diatomic molecules subjected to moderate static uniform electric fields is analysed. The potential energy expression has been developed as a function of a static uniform electric field, which brings about a formulation describing the frequency versus field strength curve. With the help of the first and second derivatives of the expressions obtained, which correspond to the first- and second-order Stark effects, it was possible to find the maxima of the frequency versus field strength curves for a series of molecules using a Newton-Raphson search. A method is proposed which requires only the calculation of a few energy derivatives at a particular value of the field strength. At the same time, the expression for the dependence of the interatomic distance on the electric field strength is derived and the minimum of this curve is found for the same species. Derived expressions and numerical results are discussed and compared with other studi

© Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, 2000, vol. 98, núm. 8

Taylor & Francis

Author: Martí, Josep
Luis Luis, Josep Maria
Duran i Portas, Miquel
Date: 2000
Abstract: The behaviour of the harmonic infrared frequency of diatomic molecules subjected to moderate static uniform electric fields is analysed. The potential energy expression has been developed as a function of a static uniform electric field, which brings about a formulation describing the frequency versus field strength curve. With the help of the first and second derivatives of the expressions obtained, which correspond to the first- and second-order Stark effects, it was possible to find the maxima of the frequency versus field strength curves for a series of molecules using a Newton-Raphson search. A method is proposed which requires only the calculation of a few energy derivatives at a particular value of the field strength. At the same time, the expression for the dependence of the interatomic distance on the electric field strength is derived and the minimum of this curve is found for the same species. Derived expressions and numerical results are discussed and compared with other studi
Format: application/pdf
ISSN: 0026-8976 (versió paper)
1362-3028 (versió electrònica)
Document access: http://hdl.handle.net/10256/7373
Language: eng
Publisher: Taylor & Francis
Collection: Reproducció digital del document publicat a: http://dx.doi.org/10.1080/00268970009483317
Articles publicats (D-Q)
Is part of: © Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, 2000, vol. 98, núm. 8
Rights: Tots els drets reservats
Subject: Electroquímica
Electrochemistry
Química quàntica
Quantum chemistry
Title: Theoretical study of the second-order vibrational Stark effect
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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