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Molecular Orbital Treatment of HF and HF2 by CND0/2 and INDO

J . Koller ; Chemical Institute »Boris Kidric«, Ljubljana, Yugoslavia
B. Borštnik ; Chemical Institute »Boris Kidric«, Ljubljana, Yugoslavia
A. Ažman ; Chemical Institute »Boris Kidric«, Ljubljana, Yugoslavia


Puni tekst: engleski pdf 2.507 Kb

str. 175-177

preuzimanja: 105

citiraj


Sažetak

By the development of all electrons semiempirical SCF method it became
possible to study in a unique way the changes in electron configuration with the formation of the hydrogen bond. We believe that it is worth making detail calculation using very advanced semiempirical method1 on molecules where the comparison can be made with ab-initio calculation. We made such a calculation on HF and HF2 ion.

Ključne riječi

Hrčak ID:

207951

URI

https://hrcak.srce.hr/207951

Datum izdavanja:

1.10.1969.

Posjeta: 336 *