ELECTRON-DENSITY DISTRIBUTION IN CN-, LICN AND LINC - USE OF MINIMAL AND EXTENDED BASIS SET SCF-MO CALCULATIONS

被引：7

作者：

BATS, JW ^{[1
]}

FEIL, D ^{[1
]}

机构：

[1] TWENTE UNIV TECHNOL,CHEM PHYS LAB,ENSCHEDE,NETHERLANDS

来源：

关键词：

D O I：

10.1016/0301-0104(77)87094-8

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

页码：79 / 84

页数：6

共 24 条

[1] MOLECULAR CHARGE DISTRIBUTIONS AND CHEMICAL BINDING
BADER, RFW
HENNEKER, WH
CADE, PE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (09) : 3341 - &
[2] STRUCTURE, VIBRATIONAL SPECTRA, DIPOLE MOMENT, AND STABILITY OF GASEOUS LICN AND LINC
BAK, B
CLEMENTI, E
KORTZEBORN, RN
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (02) : 764 - +
[3] BATS JW, 1976, THESIS TWENTE U TECH
[4] SCF MINIMAL BASIS SET CALCULATIONS AND EXCLUSIVE ORBITALS FOR CN- HCN N3- HN3 NCO- AND HNCO
BONACCOR.R
PETRONGO.C
SCROCCO, E
TOMASI, J
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (04) : 1500 - &
[5] BONACCORSI R, 1968, CHEM PHYS LETT, V3, P473
[6] Cade P. E., 1972, Transactions of the American Crystallographic Association, V8, P1
[7] AB INITIO COMPUTATIONS IN ATOMS AND MOLECULES
CLEMENTI, E
[J]. IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 1965, 9 (01) : 2 - &
[8] CLINTON WL, 1973, INT J QUANTUM CHEM Q, V7, P505
[9] COPPENS P, 1975, MTP INT REV SCI PH 2, V11
[10] ON CALCULATION OF MOLECULAR DIPOLE MOMENTS
GIESSNERPRETTRE, C
PULLMAN, A
[J]. THEORETICA CHIMICA ACTA, 1968, 11 (02): : 159 - +