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Digitale Medien

Configuration interaction calculations on the nitrogen molecule (1974)

Langhoff, Stephen R. ; Davidson, Ernest R.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 8 (1974), S. 61-72

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: A contracted Gaussian basis set capable of describing about 63% of the correlation energy of N2 has been used in a detailed configuration-interaction calculation. Second-order perturbation theory overestimated the correlation energy by 23-50% depending on how H0 was chosen. Pair-pair interaction affects the correlation energy by about 20% while quadruple excitations have an 8% effect.

Zusätzliches Material: 6 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560080106

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