ABINITIO PREDICTION OF STRUCTURES, FORCE-CONSTANTS, AND VIBRATIONAL FREQUENCIES - THE SATURATED 3-MEMBERED RINGS CYCLOPROPANE, ETHYLENE-OXIDE, AND ETHYLENE IMINE

被引:81
作者
KOMORNICKI, A [1 ]
PAUZAT, F [1 ]
ELLINGER, Y [1 ]
机构
[1] LAB ETUD DYNAM & STRUCT SELECT, CHIM THEOR GRP, F-38041 GRENOBLE, FRANCE
关键词
D O I
10.1021/j100243a014
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:3847 / 3857
页数:11
相关论文
共 48 条
[11]   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-+
[12]   FORCE FIELD AND NORMAL COORDINATES OF CYCLOPROPANE-H6 AND -D6 [J].
DUNCAN, JL ;
BURNS, GR .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1969, 30 (02) :253-&
[13]   INFRARED SPECTRUM OF CYCLOPROPANE VAPOR PHASE AND SOLID STATE SPECTRA AND ASSIGNMENTS OF CYCLOPROPANE-H6 AND -D6 [J].
DUNCAN, JL ;
MCKEAN, DC .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1968, 27 (1-4) :117-&
[15]   THEORETICAL-STUDY OF CYCLOPROPANE AND CYCLOPROPYL RADICAL - STRUCTURE AND VIBRATIONAL ANALYSIS [J].
DUPUIS, M ;
PACANSKY, J .
JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (05) :2511-2515
[16]  
DYKSTRA CE, 1978, CHEM KETENES ALLENES, pCH1
[17]   GROUP VIBRATIONS AND VIBRATIONAL ANALYSIS OF MOLECULES CONTAINING METHYLENE GROUPS .2. ETHYLENE OXIDE D4-ETHYLENE OXIDE AND ETHYLENE SULFIDE [J].
FREEMAN, JM ;
HENSHALL, T .
CANADIAN JOURNAL OF CHEMISTRY, 1968, 46 (12) :2135-&
[18]   ACCURACY OF AH EQUILIBRIUM GEOMETRIES BY SINGLE DETERMINANT MOLECULAR-ORBITAL THEORY [J].
HARIHARAN, PC ;
POPLE, JA .
MOLECULAR PHYSICS, 1974, 27 (01) :209-214
[19]   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-+
[20]  
Hirokawa T., 1973, Journal of Science of the Hiroshima University, Series A (Physics and Chemistry), V37, P271