کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1235887 | 1495287 | 2007 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The perturbation theory model of a spherical oscillator in electric field and the vibrational stark effect in polyatomic molecular species
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
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چکیده انگلیسی
The effect of external electrostatic fields on the spherical oscillator energy states was studied using stationary perturbation theory. Besides the spherical oscillator with ideal symmetry, also a variety of the deformed systems were considered in which the deformations may be induced by the external fields, but also by the short-range crystal lattice forces. The perturbation theory analysis was carried out using the field-dependent basis functions. Predicted spectral appearances and band splittings due to the deformations and external field influences were shown to be helpful in interpreting the experimental spectra of molecular oscillator possessing subsets of mutually orthogonal triply degenerate normal modes (such as, e.g. tetrahedral species). To verify the results of the perturbation theory treatments, as well as to provide a further illustration of the usefulness of the employed technique, a numerical HF/aug-cc-pVTZ study of the vibrational states of methane molecule in external electrostatic field was performed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 66, Issues 4â5, April 2007, Pages 985-993
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 66, Issues 4â5, April 2007, Pages 985-993
نویسندگان
Irina Petreska, Gjorgji Ivanovski, LjupÄo Pejov,