| 000 | 01675nam1a2200265 4500 | ||
|---|---|---|---|
| 001 | 596135 | ||
| 005 | 20231030033651.0 | ||
| 035 | _a(RuTPU)RU\TPU\tpu\18189 | ||
| 035 | _aRU\TPU\tpu\18188 | ||
| 090 | _a596135 | ||
| 100 | _a20100929a2008 k y0engy50 ba | ||
| 101 | 0 | _aeng | |
| 102 | _aUS | ||
| 200 | 1 |
_aComparative analysis of a full-electron basis set and pseudopotential for the iodine atom in DFT quantum-chemical calculations of iodine-containing compounds _fA. G. Yurieva, O. Kh. Poleshchuk, V. D. Filimonov |
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| 330 | _aA 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 | _aВ фонде НТБ ТПУ отсутствует | ||
| 461 |
_tJournal of Structural Chemistry _d1960 |
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| 463 |
_tVol. 49, № 3 _vP. 548-552 _d2008 |
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| 610 | 1 | _aтруды учёных ТПУ | |
| 700 | 1 |
_aYurieva _bA. G. _9д |
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| 701 | 1 |
_aPoleshchuk _bO. Kh. _4070 |
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| 701 | 1 |
_aFilimonov _bV. D. _cRussian chemist _cProfessor of the TPU _f1945- _gViktor Dmitrievich _xTPU _2stltpush _3(RuTPU)RU\TPU\pers\26423 _4070 |
|
| 801 | 1 |
_aRU _b63413507 _c20100929 |
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| 801 | 2 |
_aRU _b63413507 _c20140131 _gRCR |
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| 942 | _cBK | ||