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Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic propertiesThe 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.
Document ID
20040090202
Acquisition Source
Headquarters
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Sokalski, W. A.
(Roswell Park Cancer Institute Buffalo, New York 14263)
Shibata, M.
Ornstein, R. L.
Rein, R.
Date Acquired
August 21, 2013
Publication Date
September 1, 1992
Publication Information
Publication: Journal of computational chemistry
Volume: 13
Issue: 7
ISSN: 0192-8651
Subject Category
Exobiology
Funding Number(s)
CONTRACT_GRANT: DE-AMPb-76-RLO-2225
CONTRACT_GRANT: NAGW-1546
CONTRACT_GRANT: DE-AC06-76RLO 1830
Distribution Limits
Public
Copyright
Other
Keywords
NASA Discipline Number 52-20
NASA Program Exobiology
NASA Discipline Exobiology
Non-NASA Center

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