Quantum chemical predictions of the vibrational spectra of polyatomic molecules. The uracil molecule and two derivatives |
| |
Authors: | Palafox Mauricio Alcolea Rastogi V K |
| |
Affiliation: | Departamento de Quimica-Fisica I (Espectroscopia), Facultad de Ciencias Quimicas, Universidad Complutense, Madrid, Spain. |
| |
Abstract: | This work describes the different scaling procedures used to correct the quantum-chemical theoretical predictions of the IR and Raman vibrational wavenumbers. Examples of each case are shown, with special attention to the uracil molecule and some derivatives. The results obtained with different semiempirical and ab initio methods, and basis sets, are compared and discussed. A comprehensive compendium of the main scale factors and scaling equations available to obtain the scaled wavenumbers is also shown. |
| |
Keywords: | |
本文献已被 ScienceDirect PubMed 等数据库收录! |
|