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Vibrational Stark effect: Theoretical determination through the semiempirical AM1 method
Author(s) -
Martí Josep,
Lledós Agustí,
Bertrán Juan,
Duran Miquel
Publication year - 1992
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540130705
Subject(s) - stark effect , ab initio , hamiltonian (control theory) , atomic physics , chemistry , spectral line , molecule , electron , ab initio quantum chemistry methods , line (geometry) , computational chemistry , molecular physics , physics , quantum mechanics , geometry , mathematical optimization , mathematics , organic chemistry
The vibrational Stark effect of a series of small molecules has been calculated by means of the semiempirical AM1 method through addition of the electron–field interaction term in the one‐electron Hamiltonian. Optimized geometrical parameters along with harmonic frequencies and line intensities are determined for different strengths of the applied uniform electric field. The perturbed spectra are compared with theoretical studies carried out at the ab initio level and with experimental results. The vibrational Stark effect of the retinal molecule is also computed, showing that this kind of study is feasible in systems of biochemical interest. © 1992 by John Wiley & Sons, Inc.