Correlated calculation of the interaction in the nitromethane dimer

The interaction energy of the nitromethane dimer at several separations between the monomers was calculated using fourth-order many-body perturbation theory (MBPT), with single, double, and quadruple (SDQ) excitations included. The self-consistent field (SCF) counterpoise (CP) correction, and second...

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Veröffentlicht in:	The Journal of chemical physics 1986-06, Vol.84 (12), p.6833-6836
Hauptverfasser:	COLE, S. J, SZALEWICZ, K, PURVIS, G. D. III, BARTLETT, R. J
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Effects of atomic and molecular interactions on electronic structure Electronic structure of atoms, molecules and their ions: theory Environmental and solvent effects Exact sciences and technology Physics
Online-Zugang:	Volltext
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