Sensitivity of the electronic-interaction parameters used in molecular calculations to correlation effects.
| Autor: | Anikeev, V. |
|---|---|
| Zdroj: | Soviet Physics Journal; 1970, Vol. 13 Issue 3, p371-373, 3p |
| Abstrakt: | The correlation corrections to the one-center Coulomb integrals are calculated for theS(1s2s2p) state of carbon, theP(1s2s2p) state of nitrogen and theP(1s2s2p) state of oxygen. The calculated results are compared with semiempirical values. A satisfactory agreement is found for all three atoms. [ABSTRACT FROM AUTHOR] |
| Databáze: | Complementary Index |
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