| Journal: | Revista mexicana de física |
| Database: | PERIÓDICA |
| System number: | 000425927 |
| ISSN: | 0035-001X |
| Authors: | Elkahwagy, Nagat1 Ismail, Atif1 Maize, S.M.A3 Mahmoud, K.R1 |
| Institutions: | 1Kafrelsheikh University, Faculty of Science, Kafr-el Sheikh. Egipto 2Umm Al-Qura University, Faculty of Applied Sciences, La Meca. Arabia Saudita 3Menoufia University, Faculty of Science, Menufiya. Egipto |
| Year: | 2017 |
| Season: | May-Jun |
| Volumen: | 63 |
| Number: | 3 |
| Country: | México |
| Language: | Inglés |
| Document type: | Artículo |
| Approach: | Analítico, teórico |
| English abstract | Ground state total energies, bond lengths, bond dissociation energies, and dipole moments for early actinide monohydrides and monofluorides have been calculated by using the diffusion Monte Carlo (DMC) method with LC-BLYP functional. The calculated results are compared with previous theoretical calculations at various levels of theory. Our results show that the DMC method employing LC-BLYP functional at the optimal value of the range separation parameter is capable of providing a reasonable description of early actinide containing molecules and their bonding properties |
| Disciplines: | Física y astronomía |
| Keyword: | Física, Método de Monte Carlo, Monohidruros de actinida, Monofloruros de actinida, Longitud de enlace, Energía de disociación, Momentos dipolo |
| Keyword: | Physics, Monte Carlo method, Actinide monohydrides, Actinide monofluorides, Bond length, Dissociation energy, Dipole moments |
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