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Volumn 103, Issue 33, 1999, Pages 6678-6684

Spatial and Electronic Structure of Highly Basic Organic Molecules: Cyclopropeneimines and Some Related Systems

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EID: 0001265775     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp990511b     Document Type: Article
Times cited : (73)

References (54)
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    • Lias, S. G.; Liebman, J. F.; Levin, R. D. J. Phys. Chem. Ref. Data 1984, 13, 695. Lias, S. G.; Bartmess, J. E.; Holmes, J. L.; Levin, R. D.; Liebman, J. F.; Mallard, W. G. J. Phys. Chem. Ref. Data Suppl. 1988, 17 (1), Hunter, E. P. L., Lias, S. G. J. Phys. Chem. Ref. Data 1998, 27, 413.
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    • Maksić, Z. B., Ed.; Springer-Verlag: Berlin-Heidelberg
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    • Jug, K.; Maksić, Z. B. In Theoretical Models of Chemical Bonding; Maksić, Z. B., Ed.; Springer-Verlag; Berlin: 1991; p 235. Although initial atomic basis sets are genuinely nonorthogonal, it is conceptually advatageous to ortogonalize them after molecular orbital calculations are performed. Löwdin's symmetric orthogonalization leads to a transformed density matrix, which can be easily resolved into atomic charges. These Löwdin atomic electron densities are more acceptable than values obtained by partitioning recipe Mulliken, because they never assume unphysical negative values. Additionally, symmetrically orthogonalized AOs exhibit very high atomic localization.
    • (1991) Theoretical Models of Chemical Bonding , pp. 235
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.