Comparative analysis of a full-electron basis set and pseudopotential for the iodine atom in DFT quantum-chemical calculations of iodine-containing compounds

Comparative analysis of a full-electron basis set and pseudopotential for the iodine atom in DFT quantum-chemical calculations of iodine-containing compounds

Bibliographic Details
Parent link:Journal of Structural Chemistry.— , 1960
Vol. 49, № 3.— 2008.— P. 548-552
Main Author: Yurieva A. G.
Other Authors: Poleshchuk O. Kh., Filimonov V. D. Viktor Dmitrievich
Summary: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
Language:English
Published: 2008
Subjects:
труды учёных ТПУ
Format: Book Chapter
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=596135

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