Atomic energy in the 'Atoms in Molecules' theory and its use for solving chemical problems

被引：124
作者：
Bushmarinov, I. S. [1 ]
Lyssenko, K. A. [1 ]
Antipin, M. Yu [1 ]
机构：
[1] Russian Acad Sci, AN Nesmeyanov Organoelement Cpds Inst, Moscow 119991, Russia
来源：
RUSSIAN CHEMICAL REVIEWS | 2009年 / 78卷 / 04期
基金：
俄罗斯基础研究基金会;
关键词：
ELECTRON-DENSITY DISTRIBUTION; X-RAY-DIFFRACTION; O HYDROGEN-BOND; C-C-BONDS; CHARGE-DENSITY; TOPOLOGICAL ANALYSIS; NONNUCLEAR MAXIMA; QUANTUM-THEORY; BASIS-SETS; APPROXIMATE TRANSFERABILITY;
D O I：
10.1070/RC2009v078n04ABEH004017
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The theoretical and practical aspects of the use of atomic energy in R Bader's theory 'Atoms in Molecules' for solving problems of physical and structural chemistry are considered. The bibliography includes 148 references.
引用
收藏
页码：283 / 302
页数：20
相关论文
共 149 条
[1]   New density functional and atoms in molecules method of computing relative pKa values in solution [J].
Adam, KR .
JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (49) :11963-11972
[2]   ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE [J].
AHLRICHS, R ;
BAR, M ;
HASER, M ;
HORN, H ;
KOLMEL, C .
CHEMICAL PHYSICS LETTERS, 1989, 162 (03) :165-169
[3]   EXPLICIT, 1ST-PRINCIPLES TIGHT-BINDING THEORY [J].
ANDERSEN, OK ;
JEPSEN, O .
PHYSICAL REVIEW LETTERS, 1984, 53 (27) :2571-2574
[4]   ILLUSTRATION OF THE LINEAR-MUFFIN-TIN-ORBITAL TIGHT-BINDING REPRESENTATION - COMPACT ORBITALS AND CHARGE-DENSITY IN SI [J].
ANDERSEN, OK ;
PAWLOWSKA, Z ;
JEPSEN, O .
PHYSICAL REVIEW B, 1986, 34 (08) :5253-5269
[5]  
ANDERSEN OK, 1983, ELECT STRUCTURE COMP
[6]  
[Anonymous], 1985, HIGHLIGHTS CONDENSED
[7]  
Bader R. F. W., 1990, ATOMS MOL QUANTUM TH
[8]  
Bader R. F. W., 1969, Int.J. Quantum Chem, V3, P327, DOI [DOI 10.1002/QUA.560030308, 10.1002/qua.560030308]
[9]   Can there be more than as single definition of an atom in a molecule? [J].
Bader, RFW .
CANADIAN JOURNAL OF CHEMISTRY, 1999, 77 (01) :86-93
[10]   ORIGIN OF ROTATION AND INVERSION BARRIERS [J].
BADER, RFW ;
CHEESEMAN, JR ;
LAIDIG, KE ;
WIBERG, KB ;
BRENEMAN, C .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (18) :6530-6536
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