Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelho

Química Nova

Thiago C. F. Gomes¹  João Viçozo Da Silva Jr.¹  Luciano N. Vidal¹  Pedro A. M. Vazquez¹  Roy E. Bruns¹ 

[1] ,Universidade Estadual de Campinas Instituto de Química Departamento de Físico-QuímicaCampinas SP ,Brasil

关键词: ab initio and DFT electronic structure methods;    CCFDF/QTAIM and CCFDF/ChelpG absolute infrared intensities;    molecular spectroscopy;   

DOI  :  10.1590/S0100-40422008000700030

来源: SciELO

【 摘 要 】

The first computational implementation that automates the procedures involved in the calculation of infrared intensities using the charge-charge flux-dipole flux model is presented. The atomic charges and dipoles from the Quantum Theory of Atoms in Molecules (QTAIM) model was programmed for Morphy98, Gaussian98 and Gaussian03 programs outputs, but for the ChelpG parameters only the Gaussian programs are supported. Results of illustrative but new calculations for the water, ammonia and methane molecules at the MP2/6-311++G(3d,3p) theoretical level, using the ChelpG and QTAIM/Morphy charges and dipoles are presented. These results showed excellent agreement with analytical results obtained directly at the MP2/6-311++G(3d,3p) level of theory.

【 授权许可】

CC BY-NC   
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