CUSP VALUES AND ELECTRON DENSITIES AT COALESCENCE

被引：39

作者：

CHONG, DP

SCHRADER, DM

机构：

[1] Department of Chemistry, University of British Columbia, Vancouver 8, BC

[2] Department of Chemistry, University of Minnesota, Minneapolis, MN

[3] Department of Chemistry, Marquette University, Milwaukee, WI

来源：

MOLECULAR PHYSICS | 1969年 / 16卷 / 02期

关键词：

D O I：

10.1080/00268976.1969.10310425

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：

The correlation between errors in (a) calculated cusp values and (b) calculated electron densities at coalescence are examined for the electron-nucleus and electron-electron pairs in helium. Calculations for 25 fully optimized variational wavefunctions for the ground state are presented. Although a wide variety of functional forms are represented in the set of wavefunctions studied, a strong correlation between (a) and (b) is obtained in the case of the electron-nucleus pair, and a weaker but still significant correlation is found for the electron-electron pair. © 1969 Taylor and Francis Group, LLC.

引用

页码：137 / &

共 28 条

[1] BINGEL WA, 1960, Z NATURFORSCH A, V18, P1249
[2] SIMPLE CORRELATED WAVEFUNCTIONS FOR GROUND STATE OF HELIUMLIKE ATOMS
BONHAM, RA
KOHL, DA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (07) : 2471 - &
[3] COALESCENCE CONDITIONS AS CONSTRAINTS IN OPEN-SHELL SCF THEORY
CHONG, DP
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (12) : 4907 - &
[4] INTEGRAL COALESCENCE CONDITIONS
CHONG, DP
[J]. MOLECULAR PHYSICS, 1967, 13 (06) : 577 - &
[5] AB INITIO COMPUTATIONS IN ATOMS AND MOLECULES
CLEMENTI, E
[J]. IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 1965, 9 (01) : 2 - &
[6] EFFECT ON THE ENERGY OF INCREASED FLEXIBILITY IN THE SEPARABLE FACTOR OF HYLLERAAS-TYPE ATOMIC WAVE FUNCTIONS FROM H- TO O-VII
GREEN, LC
MATSUSHIMA, S
STEPHENS, C
KOLCHIN, EK
KOHLER, MM
WANG, Y
BALDWIN, BB
WISNER, RJ
[J]. PHYSICAL REVIEW, 1958, 112 (04): : 1187 - 1191
[7] GREEN LC, 1954, PHYS REV, V92, P273
[8] S LIMIT IN HELIUM . MOVEMENT OF A SYSTEM ON AN ENERGY SURFACE IN PARAMETER SPACE
HANDLER, GS
JOY, HW
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (12) : 5074 - &
[9] Hartree D.R., 1933, MEM P MANCHESTER LIT, V77, P69
[10] New Calculation of the Energy of Helium in the Ground-State, and the deepest Terms of Ortho-Helium
Hylleraas, Egil A.
[J]. ZEITSCHRIFT FUR PHYSIK, 1929, 54 (5-6): : 347 - 366

← 1 2 3 →