IMPORTANCE OF INCLUDING MONOATOMIC OVERLAP DENSITIES IN CALCULATION OF CNDO/2 CHARGE DISTRIBUTIONS

被引：7

作者：

HASE, HL ^{[1
]}

MEYER, H ^{[1
]}

SCHWEIG, A ^{[1
]}

机构：

[1] UNIV MARBURG, FACHBEREICH PHYS CHEM, MARBURG 3550, GERMANY

来源：

THEORETICA CHIMICA ACTA | 1972年 / 28卷 / 01期

关键词：

D O I：

10.1007/BF00528877

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：99 / 102

页数：4

相关论文

共 8 条

[1] STRUCTURAL EFFECTS OF 3D ORBITALS IN ALKYLIDENE PHOSPHORANES
BOYD, DB
HOFFMANN, R
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (05) : 1064 - &
[2] DIRECT COMPARISON OF EH AND CNDO CHARGE DISTRIBUTIONS FOR ADENINE
BOYD, DB
[J]. THEORETICA CHIMICA ACTA, 1972, 23 (04): : 383 - &
[3] HAHN H, 1972, ELEKTRON RECHENANLAG, V14, P128
[4] PROPERTIES OF MOLECULES IN ELECTRIC-FIELDS .13. MOLECULAR QUADRUPOLE-MOMENTS BY ALL VALENCE ELECTRON SEMIEMPIRICAL CALCULATIONS ON MOLECULES INCLUDING ELEMENTS UP TO CHLORINE
HASE, HL
SCHWEIG, A
[J]. CHEMICAL PHYSICS LETTERS, 1971, 12 (02) : 238 - +
[5] MEYER H, 1971, CHEM PHYS LETT, V9, P451, DOI 10.1016/0009-2614(71)80265-8
[6] POPLE JA, 1970, APPROXIMATE MOLECULA
[7] COMPLETE NEGLECT OF DIFFERENTIAL OVERLAP CALCULATIONS ON 2ND-ROW MOLECULES
SANTRY, DP
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1968, 90 (13) : 3309 - &
[8] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .4. CALCULATIONS ON MOLECULES INCLUDING ELEMENTS SODIUM THROUGH CHLORINE
SANTRY, DP
SEGAL, GA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (01) : 158 - &