GROUND STATES OF SIGMA-BONDED MOLECULES .4. MINDO METHOD AND ITS APPLICATION TO HYDROCARBONS

被引：308

作者：

BAIRD, NC

DEWAR, MJS

机构：

[1] Department of Chemistry, University of Texas, Austin

来源：

JOURNAL OF CHEMICAL PHYSICS | 1969年 / 50卷 / 03期

关键词：

D O I：

10.1063/1.1671186

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：

A simple semiempirical valence shell SCF MO treatment of hydrocarbons is described which enables their heats of formation to be calculated to within a few kilocalories per mole, and which can be applied to a wide variety of saturated, unsaturated, and aromatic hydrocarbons including strained microcyclic systems. Geometries have to be assumed since the method does not lead to correct predictions of bond lengths, and it also fails to predict correctly the relative energies of rotational isomers. Otherwise the method is both simpler and more accurate than the PNDO treatment described in Papers I-III.

引用

页码：1262 / &

共 46 条

[1] PRELIMINARY RESULTS OF AN ELECTRON DIFFRACTION REINVESTIGATION OF CYCLOBUTANE AND CYCLOPENTANE
ALMENNINGEN, A
SKANCKE, PPN
BASTIANSEN, O
[J]. ACTA CHEMICA SCANDINAVICA, 1961, 15 (03): : 711 - &
[2] GROUND STATES OF SIGMA-BONDED MOLECULES .2. STRAIN ENERGIES OF CYCLOPROPANES AND CYCLOPROPENES
BAIRD, NC
DEWAR, MJS
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1967, 89 (16) : 3966 - &
[3] UNTERSUCHUNG DER ROTATIONSISOMERIE DES BISCYCLOPROPYLS MIT HILFE DER ELEKTRONENBEUGUNGSMETHODE
BASTIANSEN, O
DEMEIJER.A
[J]. ACTA CHEMICA SCANDINAVICA, 1966, 20 (02): : 516 - +
[4] LEAST-SQUARES REFINEMENT OF MOLECULAR STRUCTURES FROM GASEOUS ELECTRON-DIFFRACTION SECTOR MICROPHOTOMETER DATA .3. REFINEMENT OF CYCLOPROPANE
BASTIANSEN, O
FRITSCH, FN
HEDBERG, K
[J]. ACTA CRYSTALLOGRAPHICA, 1964, 17 (05): : 538 - &
[5] BOND ENERGIES
BENSON, SW
[J]. JOURNAL OF CHEMICAL EDUCATION, 1965, 42 (09) : 502 - &
[6] GROUND STATES OF CONJUGATED MOLECULES .I. SEMIEMPIRICAL SCF MO TREATMENT AND ITS APPLICATION TO AROMATIC HYDROCARBONS
CHUNG, ALH
DEWAR, MJS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (02) : 756 - &
[7] APPROXIMATE AB INITIO CALCULATIONS ON POLYATOMIC MOLECULES
COOK, DB
HOLLIS, PC
MCWEENY, R
[J]. MOLECULAR PHYSICS, 1967, 13 (06) : 553 - &
[8] MOLECULAR ORBITALS FOR GENERAL POLYATOMIC MOLECULES .1.
CUSACHS, LC
CUSACHS, BB
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1967, 71 (04) : 1060 - &
[9] GROUND STATES OF CONJUGATED MOLECULES .V. FUSED CYCLOBUTADIENES
DEWAR, MJS
GLEICHER, GJ
[J]. TETRAHEDRON, 1965, 21 (07) : 1817 - &
[10] GROUND STATES OF SIGMA-BONDED MOLECULES .I. A SEMIEMPIRICAL SCF MO TREATMENT OF HYDROCARBONS
DEWAR, MJS
KLOPMAN, G
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1967, 89 (13) : 3089 - &

← 1 2 3 4 5 →