TOPOLOGICAL PARTITIONING OF ELECTRON-DENSITIES FROM SPIN-COUPLED WAVEFUNCTIONS

被引:7
作者
COOPER, DL [1 ]
ALLAN, NL [1 ]
机构
[1] ICI CHEM & POLYMERS LTD,DEPT RES & TECHNOL,RUNCORN WA7 4QD,CHESHIRE,ENGLAND
关键词
D O I
10.1016/0009-2614(88)80043-5
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
引用
收藏
页码:287 / 293
页数:7
相关论文
共 17 条
[1]   LOCAL DENSITY APPROXIMATIONS AND MOMENTUM-SPACE PROPERTIES IN LIGHT MOLECULES AND IONIC SOLIDS [J].
ALLAN, NL ;
COOPER, DL .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1987, 83 :1675-1687
[2]   DESCRIPTION OF CONJUGATION AND HYPERCONJUGATION IN TERMS OF ELECTRON DISTRIBUTIONS [J].
BADER, RFW ;
SLEE, TS ;
CREMER, D ;
KRAKA, E .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (15) :5061-5068
[3]   BADER DEFINITION OF AN ATOM - REPLY [J].
BADER, RFW .
JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (05) :3133-3134
[4]   THE CHARACTERIZATION OF ATOMIC INTERACTIONS [J].
BADER, RFW ;
ESSEN, H .
JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (05) :1943-1960
[5]   A TOPOLOGICAL THEORY OF MOLECULAR-STRUCTURE [J].
BADER, RFW ;
NGUYENDANG, TT ;
TAL, Y .
REPORTS ON PROGRESS IN PHYSICS, 1981, 44 (08) :893-948
[6]   QUANTUM-THEORY OF ATOMS IN MOLECULES - DALTON REVISITED [J].
BADER, RFW ;
NGUYENDANG, TT .
ADVANCES IN QUANTUM CHEMISTRY, 1981, 14 :63-124
[7]  
BADER RFW, 1985, ACCOUNTS CHEM RES, V9, P16
[8]   CALCULATION OF THE AVERAGE PROPERTIES OF ATOMS IN MOLECULES .2. [J].
BIEGLERKONIG, FW ;
BADER, RFW ;
TANG, TH .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (03) :317-328
[9]  
Cooper D. L., 1987, ADV CHEM PHYS, V69, P319
[10]   BOND FORMATION IN MOMENTUM SPACE [J].
COOPER, DL ;
ALLAN, NL .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1987, 83 :449-460