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
收藏
页码：307 / 309
页数：3
相关论文
共 17 条
[1]   ABINITIO STUDY OF DEPENDENCE OF MOLECULAR-GEOMETRY ON BASIS SET .1. ETHYLENE [J].
BOCK, CW ;
GEORGE, P ;
MAINS, GJ ;
TRACHTMAN, M .
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 [J].
DITCHFIE.R ;
DELBENE, J ;
POPLE, JA .
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 [J].
DITCHFIELD, R ;
HEHRE, WJ ;
POPLE, JA .
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 [J].
DUNNING, TH .
JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+
[5]   VINYLIDENE-ACETYLENE REARRANGEMENT - SELF-CONSISTENT ELECTRON PAIRS STUDY OF A MODEL UNIMOLECULAR REACTION [J].
DYKSTRA, CE ;
SCHAEFER, HF .
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 [J].
HEHRE, WJ ;
STEWART, RF ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) :2657-+
[7]   SMALL GAUSSIAN BASIS SETS IN AB-INITIO CALCULATIONS [J].
JOHANSEN, H .
THEORETICA CHIMICA ACTA, 1971, 21 (01) :9-&
[8]   CALCULATION OF AVERAGE STRUCTURE OF ETHYLENE [J].
KUCHITSU, K .
JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (03) :906-+
[9]   HIGH RESOLUTION INFRARED SPECTRA OF C2/12H2,C12C13H2, + C2/13H2 [J].
LAFFERTY, WJ ;
THIBAULT, RJ .
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 [J].
LATHAN, WA ;
HEHRE, WJ ;
CURTISS, LA ;
POPLE, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (24) :6377-+
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