Comparative analysis of a full-electron basis set and pseudopotential for the iodine atom in DFT quantum-chemical calculations of iodine-containing compounds; Journal of Structural Chemistry; Vol. 49, № 3
| Parent link: | Journal of Structural Chemistry.— , 1960 Vol. 49, № 3.— 2008.— P. 548-552 |
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| Інші автори: | , |
| Резюме: | A systematic study was performed to examine the possibilities of the B3LYP DFT method in a dgdzvp full-electron basis and of the method including a pseudopotential for iodine compounds. The full-electron basis generally gives better agreement for X-I bond lengths and reaction enthalpies of iodination of organic compounds and equally good agreement in calculations of the IR vibrations of the X-I bond length compared with the studies using the pseudopotential. The full-electron basis also allows adequate calculations of the quadrupole coupling constants of iodine atoms and is generally characterized by smaller computing times. В фонде НТБ ТПУ отсутствует |
| Мова: | Англійська |
| Опубліковано: |
2008
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| Предмети: | |
| Формат: | Частина з книги |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=596135 |