CNDO AND AB-INITIO DERIVED SIGMA-CORE CHARGES FOR PARISER-PARR-POPLE PI-ELECTRON CALCULATIONS ON NITROAROMATICS

被引：38

作者：

GORDON, MD ^{[1
]}

NEUMER, JF ^{[1
]}

机构：

[1] DUPONT CO,ORG CHEM DEPT,JACKSON LAB,WILMINGTON,DE 19898

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1974年 / 78卷 / 18期

关键词：

D O I：

10.1021/j100611a020

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：1868 / 1873

页数：6

相关论文

共 36 条

[1] Akopyan Z. A., 1966, ZH STRUKT KHIM, V7, P408
[2] PPP AND CNDO CALCULATIONS FOR PROTONATED MOLECULES
BAILEY, ML
[J]. THEORETICA CHIMICA ACTA, 1970, 16 (04): : 303 - &
[3] SEMI-EMPIRICAL PI-ELECTRON CALCULATIONS
BAILEY, ML
[J]. THEORETICA CHIMICA ACTA, 1969, 13 (01): : 56 - +
[4] ELECTRONIC STRUCTURE OF SOME UNSATURATED NITRO COMPOUNDS
BONNET, M
[J]. THEORETICA CHIMICA ACTA, 1968, 11 (04): : 361 - &
[5] CLAVERIE P, PRIVATE COMMUNICATIO
[6] GROUND STATES OF CONJUGATED MOLECULES .12. IMPROVED CALCULATIONS FOR COMPOUNDS CONTAINING NITROGEN OR OXYGEN
DEWAR, MJS
MORITA, T
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1969, 91 (04) : 796 - &
[7] THE ULTRAVIOLET ABSORPTION SPECTRA OF SIMPLE UNSATURATED COMPOUNDS .2. META-DISUBSTITUTED AND ORTHO-DISUBSTITUTED BENZENE DERIVATIVES
DOUB, L
VANDENBELT, JM
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1949, 71 (07) : 2414 - 2420
[8] SEMI-EMPIRICAL PARAMETERS IN PI-ELECTRON SYSTEMS .3. HETEROATOMIC MOLECULES CONTAINING NITROGEN
FISCHERHJALMARS, I
SUNDBOM, M
[J]. ACTA CHEMICA SCANDINAVICA, 1968, 22 (02): : 607 - +
[9] SEMI-EMPIRICAL PARAMETERS IN PI-ELECTRON SYSTEMS .7. NITRO- AND NITROSO GROUPS
GROPEN, O
SKANCKE, PN
[J]. ACTA CHEMICA SCANDINAVICA, 1969, 23 (08): : 2685 - &
[10] CALCULATION OF EXCITED STATE AND GROUND STATE PROPERTIES OF CONJUGATED HETEROATOMIC MOLECULES USING A SINGLE SCF-LCAO-CI METHOD INCLUDING ORTHO-POLARIZATION
HAMMOND, HA
[J]. THEORETICA CHIMICA ACTA, 1970, 18 (03): : 239 - &

← 1 2 3 4 →