A Form of the MINDO/3 Method for Hydrogen-Bonded Complexes Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 1987, Volume: 28, Number: 1, Pages: 1-5 Pages count : 5 DOI: 10.1007/BF00749536 | ||
Tags | Physical Chemistryж Inorganic Chemistry | ||
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Abstract:
A modified form of the MINDO/3 method has been devised for calculating energies of formation and geometries for hydrogen-bonded complexes (the MINDO/3-HB method). The parametrization has been derived for the cases of hydrogen bonds involving O and N atoms. Tests on a wide range of complexes have shown that the accuracy is in no way inferior to that of a nonempirical method in the STO 4-31G basis. The MINDO/3-HB calculations retain the advantages of the original MINDO/3 method.
Cite:
Zhanpeisov N.U.
, Pelʹmenshhikov A.G.
, Zhidomirov G.M.
A Form of the MINDO/3 Method for Hydrogen-Bonded Complexes
Journal of Structural Chemistry. 1987. V.28. N1. P.1-5. DOI: 10.1007/BF00749536 WOS Scopus РИНЦ
A Form of the MINDO/3 Method for Hydrogen-Bonded Complexes
Journal of Structural Chemistry. 1987. V.28. N1. P.1-5. DOI: 10.1007/BF00749536 WOS Scopus РИНЦ
Original:
Жанпеисов Н.У.
, Пельменщиков А.Г.
, Жидомиров Г.М.
Модификация метода MINDO/3 для расчета комплексов с водородной связью
Журнал структурной химии. 1987. Т.28. №1. С.3-7. РИНЦ
Модификация метода MINDO/3 для расчета комплексов с водородной связью
Журнал структурной химии. 1987. Т.28. №1. С.3-7. РИНЦ
Dates:
Submitted: | Jan 13, 1986 |
Published print: | Jan 1, 1987 |
Identifiers:
Web of science | WOS:A1987K490100001 |
Scopus | 2-s2.0-34250097440 |
Elibrary | 30669609 |
OpenAlex | W2048590748 |