Computational implementation of the model charge-charge flux-dipole flux for calculation and analysis of infrared intensities

Química Nova

Silva Jr., João Viçozo da¹  Gomes, Thiago C. F.¹  Bruns, Roy E.¹  Vidal, Luciano N.¹  Vazquez, Pedro A. M.¹  Universidade Estadual de Campinas, Campinas, Brasil¹ 

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

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 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】

Unknown