MANY-ELECTRON THEORY OF ATOMS AND MOLECULES. I. SHELLS, ELECTRON PAIRS VS MANY-ELECTRON CORRELATIONS
A theory is developed (a) to see what the physically important features of correlation in atoms and molecules are; (b) based on this to obtain a quantitative scheme for N-electron systems as in He and H/sub 2/; (c) to see what happens to the chemical picture, to semiempirical theories, and to shell structure, when correlation is brought in. It is shown why, unlike in an electron gas, in many atoms and in molecules mainiy pair correlations are significant. In configuration-interaction, multiple excitations arise not as three or more electron collisions, but as several binary collisions taking place separately but at the same time. The validity of theory is shown on Be, LiH, and boron. The theory does not depend on any perturbation or series expansion and the r/sub 12/-coordinate method can now be used for an N-electron system as in He and H/sub 2/ (auth)
- Research Organization:
- Yale Univ., New Haven
- Sponsoring Organization:
- USDOE
- NSA Number:
- NSA-16-012258
- OSTI ID:
- 4805620
- Journal Information:
- Journal of Chemical Physics (U.S.), Vol. Vol: 36; Other Information: Orig. Receipt Date: 31-DEC-62
- Country of Publication:
- Country unknown/Code not available
- Language:
- English
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