Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties

Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.

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Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties

Sokalski, W. A.·Shibata, M.·Ornstein, R. L.·Rein, R.

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Abstract

The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic charge contribution to the higher molecular moments, as well as to the electrostatic potentials, has been examined for CO and HCN molecules at several different levels of theory. The results clearly show that the electrostatic potential obtained from CAMM expansion is convergent up to R-5 term for all atomic charge models used. This illustrates that higher atomic moments can be used to supplement any atomic charge model to obtain more accurate description of electrostatic properties.

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NASA Discipline Number 52-20 NASA Program Exobiology NASA Discipline Exobiology Non-NASA Center Models, Molecular Models, Chemical Chemistry, Organic Hydrogen Cyanide/chemistry Biopolymers/chemistry Support, U.S. Gov't, Non-P.H.S Support, U.S. Gov't, P.H.S Carbon Monoxide/chemistry

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Sokalski, W. A., Shibata, M., Ornstein, R. L., Rein, R.. 1992-09-01. Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties. https://ntrs.nasa.gov/citations/20040090202

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