论文信息 - Interrelation between energy-component hypersurfaces

Interrelation between energy-component hypersurfaces

Regularities in the local behaviour of the nuclear (En) and electronic (Ee) components of molecular total energy hyper-surfaces are analysed. Conditions are derived for the validity of an “anti-phase rule” for components En and Ee. On a general conformational hypersurface a neighbourhood of the minimum energy path is the most likely domain in which En and Ee have opposite phase.

Paul G. Mezey | P. Mezey

[1] E. Clementi,et al. Study of the Electronic Structure of Molecules. XIII. Bond Energy Analysis for the Ethane Molecule , 1971 .

[2] M. Gordon,et al. Localized Charge Distributions. I. General Theory, Energy Partitioning, and the Internal Rotation Barrier in Ethane , 1971 .

[3] L. C. Allen. Energy component analysis of rotational barriers , 1968 .

[4] G. Musso,et al. On factors contributing to rotational barriers , 1971 .

[5] Denis R. Williams,et al. Exchange contributions to the internal rotation barrier of o-xylene , 1971 .