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Investigation into the properties of physical chemistry of methane series by density functional theory
The density functional theory method using B3' exchange and Lee-Yang-Parr's correlation function (B3LYP) with 6-31G** basis set were used to study and optimize equilibrium structure and fundamental vibrational frequencies in the equilibrium for CH4, CH3D, CH2D2, CHD3 and CD4. The relative...
| Autores principales: | , , , , |
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| Lenguaje: | chi |
| Publicado: |
2002
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| Materias: | |
| Acceso en línea: | http://cds.cern.ch/record/747259 |