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Investigation on the computation of atomic multipole moments with the modified cumulative potential-derived semiempirical method
Xu, LJ; Zhu, CB; Yan, JM
1997
Source PublicationCHINESE JOURNAL OF CHEMISTRY
ISSN1001-604X
Volume15Issue:6Pages:481-491
AbstractThe suitability of calculating atomic multipole moments from AM1 wave functions by cumulative potential-derived method has been investigated. It is shown that this method has a faster convergence of the fitting process and gives a better description of the charge distribution than the original PD method. Atomic charges obtained in this way are of comparable quality with 6-31G* data and the calculated dipole moments are closer to the experimental data than the values computed directly from the AM1 charges. The results demonstrate that the atomic multipole moments higher than monopole moment can be used to supplement the atomic charge to obtain a more accurate description of charge distribution. For the sake of comparison, both the Williams fitting potential surface and the Connolly one are used in the calculation.
KeywordAtomic Charge Atomic Multipole Moment Cumulative Fitting Am1
Indexed BySCI
Language英语
WOS IDWOS:000072278900001
PublisherSCIENCE PRESS
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/74124
Collection中国科学院化学研究所
Corresponding AuthorXu, LJ
AffiliationChinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Xu, LJ,Zhu, CB,Yan, JM. Investigation on the computation of atomic multipole moments with the modified cumulative potential-derived semiempirical method[J]. CHINESE JOURNAL OF CHEMISTRY,1997,15(6):481-491.
APA Xu, LJ,Zhu, CB,&Yan, JM.(1997).Investigation on the computation of atomic multipole moments with the modified cumulative potential-derived semiempirical method.CHINESE JOURNAL OF CHEMISTRY,15(6),481-491.
MLA Xu, LJ,et al."Investigation on the computation of atomic multipole moments with the modified cumulative potential-derived semiempirical method".CHINESE JOURNAL OF CHEMISTRY 15.6(1997):481-491.
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