Two-electron distribution functions and intracules

被引:45
作者
Gill, PMW [1 ]
O'Neill, DP [1 ]
Besley, NA [1 ]
机构
[1] Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England
关键词
position intracule; momentum intracule; Wigner intracule; ELECTRON-PAIR PROPERTIES; PHASE-SPACE FUNCTION; MOMENTUM-SPACE; GROUND-STATE; DENSITIES; COULOMB; EXCHANGE; ATOMS; POSITION; COMPUTATION;
D O I
10.1007/s00214-002-0411-5
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
Two-electron distribution functions and intracules are functions of electronic coordinates and occupy an important, and frequently overlooked, middle ground between the beguiling simplicity of electron densities and the bewildering complexity of wavefunctions. We survey the functions that have been considered by earlier workers and introduce two new ones, the Wigner intracule and the action intracule, that have not previously been discussed. To illustrate their usefulness, we consider the intracules of jellium, a few small atoms and the dissociating hydrogen molecule.
引用
收藏
页码:241 / 250
页数:10
相关论文
共 61 条
[1]  
Abramowitz M., 1972, HDB MATH FUNCTIONS
[2]  
[Anonymous], 1996, The Mathematica book
[3]  
[Anonymous], 1909, Astronomy
[4]   WIGNER FUNCTION AND OTHER DISTRIBUTION-FUNCTIONS IN MOCK PHASE SPACES [J].
BALAZS, NL ;
JENNINGS, BK .
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 1984, 104 (06) :347-391
[5]   ELECTRON CORRELATION IN MOMENTUM SPACE - Z-DEPENDENT VARIATIONS THROUGHOUT A SERIES OF LI-LIKE IONS [J].
BANYARD, KE ;
ALBAYATI, KH ;
YOUNGMAN, PK .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1988, 21 (19) :3177-3189
[6]   ELECTRON CORRELATION IN MOMENTUM SPACE - THE GROUND-STATE OF LI(S-2) [J].
BANYARD, KE ;
YOUNGMAN, PK .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1987, 20 (21) :5585-5594
[7]   MOMENTUM DISTRIBUTIONS FOR 2-ELECTRON SYSTEMS - ELECTRON CORRELATION AND COULOMB HOLE [J].
BANYARD, KE ;
REED, CE .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1978, 11 (17) :2957-2967
[8]   MOMENTUM-SPACE AND COULOMB CORRELATION - A 2-PARTICLE DENSITY ANALYSIS FOR THE H-2(1-SIGMA-G+) MOLECULE [J].
BANYARD, KE ;
SANDERS, J .
JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (07) :5281-5294
[9]   COULOMB SHIFTS FOR INTRASHELL AND INTERSHELL ELECTRON PAIRS IN LIH [J].
BANYARD, KE ;
MOBBS, RJ .
JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (06) :3788-3791
[10]   CORRELATION AND X-RAY SCATTERING .2. ATOMIC BERYLLIUM [J].
BENESCH, R ;
SMITH, VH .
ACTA CRYSTALLOGRAPHICA SECTION A-CRYSTAL PHYSICS DIFFRACTION THEORETICAL AND GENERAL CRYSTALLOGRAPHY, 1970, A 26 (NOV1) :586-&