New Semiempirical SCF-MO Method for Calculating Organometallic Compounds Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 1988, Volume: 29, Number: 3, Pages: 349-356 Pages count : 8 DOI: 10.1007/BF00743988 | ||
Tags | Physical Chemistry; Inorganic Chemistry; Organometallic Compound | ||
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Abstract:
Within the framework of the C~O approximation, a new scheme designated CNDO-S 2 is proposed, a scheme oriented toward the Calculation of the energetics and geometry of transition-element compounds. In this scheme, nonorthogonality of the basis orbitals is taken into account effectively, and a modified formula is used for the resonance integral. Parametrization has been worked out for the H, C, N, O, CI, Fe, and Ni atoms, and a number of organic and organometallic compounds have been calculated. The mean errors in determining the heat of formation of organic molecules and the bond energy in compounds of iron and nickel amounted to 7.8 and 6.2 kcal/mole, respectively.
Cite:
Filatov M.Y.
, Griczenko O.V.
, Zhidomirov G.M.
New Semiempirical SCF-MO Method for Calculating Organometallic Compounds
Journal of Structural Chemistry. 1988. V.29. N3. P.349-356. DOI: 10.1007/BF00743988 WOS Scopus РИНЦ
New Semiempirical SCF-MO Method for Calculating Organometallic Compounds
Journal of Structural Chemistry. 1988. V.29. N3. P.349-356. DOI: 10.1007/BF00743988 WOS Scopus РИНЦ
Original:
Филатов М.Ю.
, Гриценко О.В.
, Жидомиров Г.М.
Новый полуэмпирический ССП МО метод для расчета металлоорганических соединений
Журнал структурной химии. 1988. Т.29. №3. С.3-11. РИНЦ
Новый полуэмпирический ССП МО метод для расчета металлоорганических соединений
Журнал структурной химии. 1988. Т.29. №3. С.3-11. РИНЦ
Dates:
Submitted: | Mar 25, 1987 |
Published print: | May 1, 1988 |
Identifiers:
Web of science | WOS:A1988AL77500001 |
Scopus | 2-s2.0-34250093212 |
Elibrary | 29277279 |
OpenAlex | W1987067221 |