Cálculo ab initio de intensidades Raman dinâmicas utilizando a teoria da resposta linear

Luciano N. Vidal; Pedro A. M. Vazquez

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(Reference retrieved automatically from SciELO through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Ab initio calculation of dynamic Raman intensities using the linear response theory

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Author(s):	Luciano N. Vidal ^[1] ; Pedro A. M. Vazquez ^[2] Total Authors: 2
Affiliation:	^[1] Universidade Estadual de Campinas. Instituto de Química ^[2] Universidade Estadual de Campinas. Instituto de Química Total Affiliations: 2
Document type:	Journal article
Source:	Química Nova; v. 26, n. 4, p. 507-511, 2003-08-00.
Abstract
In this paper a methodology for the computation of Raman scattering cross-sections and depolarization ratios within the Placzek Polarizability Theory is described. The polarizability gradients are derived from the values of the dynamic polarizabilities computed at the excitation frequencies using ab initio Linear Response Theory. A sample application of the computational program, at the HF, MP2 and CCSD levels of theory, is presented for H2O and NH3. The results show that high correlated levels of theory are needed to achieve good agreement with experimental data. (AU)

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