STRUCTURES AND THERMODYNAMIC STABILITIES OF THE C2H4O ISOMERS - ACETALDEHYDE, VINYL ALCOHOL AND ETHYLENE-OXIDE

被引：34

作者：

BOUMA, WJ

RADOM, L

RODWELL, WR

机构：

来源：

THEORETICA CHIMICA ACTA | 1980年 / 56卷 / 02期

关键词：

D O I：

10.1007/BF00554159

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：149 / 155

页数：7

共 32 条

[1] PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES
AHLRICHS, R
LISCHKA, H
STAEMMLER, V
KUTZELNIGG, W
[J]. JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (04) : 1225 - 1234
[2] PNO-CEPA CALCULATION OF COLLINEAR POTENTIAL-ENERGY BARRIERS FOR THERMONEUTRAL EXCHANGE-REACTIONS
BOTSCHWINA, P
MEYER, W
[J]. CHEMICAL PHYSICS, 1977, 20 (01) : 43 - 52
[3] STRUCTURE OF VINYL ALCOHOL
BOUMA, WJ
RADOM, L
[J]. JOURNAL OF MOLECULAR STRUCTURE, 1978, 43 (02) : 267 - 271
[4] ABINITIO MOLECULAR-ORBITAL STUDIES OF SIGMATROPIC REARRANGEMENTS
BOUMA, WJ
VINCENT, MA
RADOM, L
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (06) : 767 - 777
[5] VINYL ALCOHOL - STABLE MOLECULE
BOUMA, WJ
POPPINGER, D
RADOM, L
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (19) : 6443 - 6444
[6] CANT NW, 1975, SPECTROCHIM ACTA A, V31, P8391
[7] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES
DITCHFIELD, R
HEHRE, WJ
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) : 724 - +
[8] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) : 2823 - +
[9] THEORY OF SELF-CONSISTENT ELECTRON PAIRS - COMPUTATIONAL METHODS AND PRELIMINARY APPLICATIONS
DYKSTRA, CE
SCHAEFER, HF
MEYER, W
[J]. JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (07) : 2740 - 2750
[10] INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES
HARIHARA.PC
POPLE, JA
[J]. THEORETICA CHIMICA ACTA, 1973, 28 (03): : 213 - 222

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