| Journal: | Quimica nova |
| Database: | PERIÓDICA |
| System number: | 000313217 |
| ISSN: | 0100-4042 |
| Authors: | Costa, Marcello F1 Ribeiro, Mauro C.C2 |
| Institutions: | 1Universidade Estadual do Oeste do Parana, Toledo, Parana. Brasil 2Universidade de Sao Paulo, Instituto de Quimica, Sao Paulo. Brasil |
| Year: | 2006 |
| Season: | Nov |
| Volumen: | 29 |
| Number: | 6 |
| Pages: | 1266-1269 |
| Country: | Brasil |
| Language: | Inglés |
| Document type: | Artículo |
| Approach: | Experimental |
| English abstract | The role played by electron correlation and vibrational correction on the polarizability of the LiH molecule is demonstrated. We present results for the dipole moment, polarizability and first hyperpolarizability of the LiH molecule obtained through many-body perturbation-theory, coupled-cluster and quadratic configuration interaction methods. Our best result for the dipole polarizability, obtained using the QCISD(T) scheme, indicates that the vibrational contribution is appreciable, amounting to ca. 10% of the total polarizability. Regarding the first hyperpolarizability, the vibrational contribution is even more important and has opposite sign in comparison with the electronic contribution |
| Disciplines: | Química |
| Keyword: | Fisicoquímica y química teórica, Ab-initio, Polarización, Hiperpolarizibilidad, Hidruro de litio |
| Keyword: | Chemistry, Physical and theoretical chemistry, Ab-initio, Polarization, Hyperpolarizability, Lithium hydride |
| Full text: | Texto completo (Ver HTML) |
