Artículos de revistas
Cálculo ab initio de intensidades Raman dinâmicas utilizando a teoria da resposta linear
Ab initio calculation of dynamic Raman intensities using the linear response theory
Registro en:
Química Nova. Sociedade Brasileira de Química, v. 26, n. 4, p. 507-511, 2003.
0100-4042
S0100-40422003000400012
10.1590/S0100-40422003000400012
Autor
Vidal, Luciano N.
Vazquez, Pedro A. M.
Institución
Resumen
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. 507 511 Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)