Comparative analysis of a full-electron basis set and pseudopotential for the iodine atom in DFT quantum-chemical calculations of iodine-containing compounds
| Parent link: | Journal of Structural Chemistry.— , 1960 Vol. 49, № 3.— 2008.— P. 548-552 |
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| Հիմնական հեղինակ: | |
| Այլ հեղինակներ: | , |
| Ամփոփում: | 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 |
| Լեզու: | անգլերեն |
| Հրապարակվել է: |
2008
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| Խորագրեր: | |
| Ձևաչափ: | Գրքի գլուխ |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=596135 |
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| 200 | 1 | |a Comparative analysis of a full-electron basis set and pseudopotential for the iodine atom in DFT quantum-chemical calculations of iodine-containing compounds |f A. G. Yurieva, O. Kh. Poleshchuk, V. D. Filimonov | |
| 330 | |a 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. | ||
| 333 | |a В фонде НТБ ТПУ отсутствует | ||
| 461 | |t Journal of Structural Chemistry |d 1960 | ||
| 463 | |t Vol. 49, № 3 |v P. 548-552 |d 2008 | ||
| 610 | 1 | |a труды учёных ТПУ | |
| 700 | 1 | |a Yurieva |b A. G. |9 д | |
| 701 | 1 | |a Poleshchuk |b O. Kh. |4 070 | |
| 701 | 1 | |a Filimonov |b V. D. |c Russian chemist |c Professor of the TPU |f 1945- |g Viktor Dmitrievich |3 (RuTPU)RU\TPU\pers\26423 |4 070 |9 12127 | |
| 801 | 1 | |a RU |b 63413507 |c 20100929 | |
| 801 | 2 | |a RU |b 63413507 |c 20140131 |g RCR | |
| 942 | |c CR | ||