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Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic
W A Sokalski1, M Shibata, R L Ornstein
1Department of Biophysics, Roswell Park Cancer Institute, Buffalo, New York 14263.
Journal of Computational Chemistry
|September 1, 1992
Summary
Cumulative atomic multipole moments (CAMM) improve atomic charge models. This method enhances electrostatic property descriptions by generating higher atomic moments, leading to more accurate molecular electrostatic potentials.
Area of Science:
- Computational chemistry
- Quantum chemistry
Background:
- Accurate atomic charge models are crucial for describing molecular electrostatic properties.
- Existing models may have limitations in capturing higher-order electrostatic moments.
Purpose of the Study:
- To evaluate the quality of various atomic charge models.
- To investigate the utility of cumulative atomic multipole moments (CAMM) for enhancing atomic charge models.
Main Methods:
- Analysis of atomic charge models using the CAMM formalism.
- Calculation of cumulative atomic multipole moments.
- Examination of electrostatic potentials for CO and HCN molecules.
Main Results:
- The CAMM formalism can generate higher atomic moments from existing atomic charges.
- CAMM expansion of electrostatic potentials was found to be convergent up to the R-5 term.
- The method proved effective across different atomic charge models and theoretical levels.
Conclusions:
- Cumulative atomic multipole moments offer a valuable approach to supplement atomic charge models.
- This method leads to a more accurate representation of molecular electrostatic properties.
- CAMM provides a robust way to improve the description of electrostatic potentials.