Martí, Josep
Luis Luis, Josep Maria
Duran i Portas, Miquel
2012-12-21T11:37:30Z
2012-12-21T11:37:30Z
2000
0026-8976
http://hdl.handle.net/10256/7373
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
application/pdf
eng
Taylor & Francis
Reproducció digital del document publicat a: http://dx.doi.org/10.1080/00268970009483317
© Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, 2000, vol. 98, núm. 8
Articles publicats (D-Q)
Tots els drets reservats
Electroquímica
Electrochemistry
Química quàntica
Quantum chemistry
Theoretical study of the second-order vibrational Stark effect
info:eu-repo/semantics/article
info:eu-repo/semantics/openAccess
info:eu-repo/semantics/submittedVersion
http://dx.doi.org/10.1080/00268970009483317
002904
1362-3028