Electronegativity Equalization Method
Mostrando 1-4 de 4 artigos, teses e dissertações.
-
1. Simulação computacional de espectros Raman de líquidos iônicos / Molecular dynamics simulation of Raman spectra of ionic liquids
In this work, theory, experiment and simulation are conjugated to investigate ionic liquids. The observed components in the low frequency part of the spectra (the region between 0 e 200 cm-1) results from the roto-translational dynamics and from inter molecular interactions. In this sense, the vibrational spectroscopies are inserted in the context of techniq
Publicado em: 2008
-
2. Estudo do método de equalização da eletronegatividade no cálculo de energias livres de solvatação GBEEM-ELR / Study of electronegativity equalization method in the calculation of solvation free energies GBEEM-ELR
O método de equalização da eletronegatividade (Electronegativity Equalization Method, EEM), fundamentado em teoria do funcional da densidade eletrônica, foi combinado à aproximação de Born generalizada para moléculas (Generalized Born, GB), e denominado GBEEM (Dias et al., 2002). Os momentos de dipolo permanente no vácuo e em meio condensado (consta
Publicado em: 2005
-
3. Modelamento mecanico-quantico de tensores polares
Experimental polar tensors for the CH2Cl2, CF2Cl2, CF3Cl, CFCl3, CH3F, CH3Cl, CH3I, Cl2CO, F2CO, Cl2CS and F2CS molecules were determined with the aim of testing previously established electronegativity models for tensor invariants estimation. The method of determination uses comparison of the several possible sets of polar tensors for a molecule (correspond
Publicado em: 1994
-
4. Estudos teoricos de modelos de eletronegatividade para intensidades vibracionais
The atomic polar tensors of a set of 12 halomethanes were calculated using ab initio wave functions with and without inclusion of electron correlation at the MP2 leveI with 6-31G(d,p) and 6-311++G(3d,3p) basis sets. The inclusion of electron correlation at the MP2 leveI is an important factor for determining the accuracy of the atomic polar tensors. The ab i
Publicado em: 1994