Fragmentation position dependency of the total energy and atomic charge difference between the fragment MO method and conventional ab initio SCF-MO method. A case of (-)-epicatechin gallate with STO-3G basis set

Bulletin of the Chemical Society of Japan

Volumn 80, Issue 4, 2007, Pages 721-723

  Tamura, Katsuhiro ^a,b   Inadomi, Yuichi ^c,d   Nagashima, Umpei ^a,c,d  

^a UNIVERSITY OF TSUKUBA   (Japan)

^b Shizuoka Industrial Research Institute of Shizuoka Prefecture   (Japan)

^c NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^d JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC CHARGE DIFFERENCE; EPICATECHIN GALLATE; FRAGMENTATION PATTERN; HARTREE-FOCK SCF-MO METHOD (HFMO);

APPROXIMATION THEORY; NUCLEAR ENERGY; SINGLE CRYSTALS;

MOLECULAR DYNAMICS;

EPICATECHIN GALLATE;

ARTICLE; ATOM; CALCULATION; CHEMICAL BOND; CHEMICAL REACTION; CHEMICAL STRUCTURE; ENERGY; FRAGMENTATION REACTION;

EID: 34247262096     PISSN: 00092673     EISSN: 13480634     Source Type: Journal    
DOI: 10.1246/bcsj.80.721     Document Type: Article

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