AB-INITIO STUDY OF THE DEPENDENCE OF MOLECULAR-GEOMETRY ON BASIS SET .2. ACETYLENE

被引：7

作者：

BOCK, CW

GEORGE, P

TRACHTMAN, M

机构：

[1] UNIV PENN,DEPT CHEM,PHILADELPHIA,PA 19147

[2] WEIZMANN INST SCI,DEPT CHEM,REHOVOT,ISRAEL

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1979年 / 51卷 / 02期

关键词：

D O I：

10.1016/0022-2860(79)80307-5

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：

[No abstract available]

引用

页码：307 / 309

页数：3

共 17 条

[1] ABINITIO STUDY OF DEPENDENCE OF MOLECULAR-GEOMETRY ON BASIS SET .1. ETHYLENE
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GEORGE, P
MAINS, GJ
TRACHTMAN, M
[J]. JOURNAL OF MOLECULAR STRUCTURE, 1978, 49 (01) : 215 - 219
[2] MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF ORGANIC COMPOUNDS .14. EQUILIBRIUM GEOMETRIES AND ENERGIES OF LOW-LYING EXCITED-STATES
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DELBENE, J
POPLE, JA
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (14) : 4806 - &
[3] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) : 724 - +
[4] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) : 2823 - +
[5] VINYLIDENE-ACETYLENE REARRANGEMENT - SELF-CONSISTENT ELECTRON PAIRS STUDY OF A MODEL UNIMOLECULAR REACTION
DYKSTRA, CE
SCHAEFER, HF
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (05) : 1378 - 1382
[6] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS
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POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) : 2657 - +
[7] SMALL GAUSSIAN BASIS SETS IN AB-INITIO CALCULATIONS
JOHANSEN, H
[J]. THEORETICA CHIMICA ACTA, 1971, 21 (01): : 9 - &
[8] CALCULATION OF AVERAGE STRUCTURE OF ETHYLENE
KUCHITSU, K
[J]. JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (03) : 906 - +
[9] HIGH RESOLUTION INFRARED SPECTRA OF C2/12H2,C12C13H2, + C2/13H2
LAFFERTY, WJ
THIBAULT, RJ
[J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1964, 14 (01) : 79 - &
[10] MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .10. SYSTEMATIC STUDY OF GEOMETRIES AND ENERGIES OF AHN MOLECULES AND CATIONS
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HEHRE, WJ
CURTISS, LA
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[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (24) : 6377 - +

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