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

Quimica nova

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

[1] Universidade Estadual de Campinas, Campinas, 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

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 授权许可】

CC BY