THEORETICAL DETERMINATION OF MOLECULAR-STRUCTURE AND CONFORMATION .10. GEOMETRY AND PUCKERING POTENTIAL OF AZETIDINE, (CH2)3NH, COMBINATION OF ELECTRON-DIFFRACTION AND ABINITIO STUDIES

被引:67
作者
CREMER, D [1 ]
DOROFEEVA, OV [1 ]
MASTRYUKOV, VS [1 ]
机构
[1] MV LOMONOSOV STATE UNIV,DEPT CHEM,ELECTRON DIFFRACT LAB,MOSCOW 117234,USSR
关键词
D O I
10.1016/0022-2860(81)85237-4
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:225 / 240
页数:16
相关论文
共 54 条
[21]  
HAMILTON WC, 1964, STATISTICS PHYSICAL
[22]   INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].
HARIHARA.PC ;
POPLE, JA .
THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222
[23]   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-+
[24]   QUALITY OF GAUSSIAN BASIS SETS - DIRECT OPTIMIZATION OF ORBITAL EXPONENTS BY METHOD OF CONJUGATE GRADIENTS [J].
KARI, RE ;
MEZEY, PG ;
CSIZMADIA, IG .
JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (01) :581-585
[26]   AVERAGE VALUES OF BOND ANGLES [J].
KUCHITSU, K .
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1971, 44 (01) :96-+
[27]   ESTIMATION OF ANHARMONIC POTENTIAL CONSTANTS .2. BENT XY2 MOLECULES [J].
KUCHITSU, K ;
MORINO, Y .
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1965, 38 (05) :814-+
[28]   EFFECT OF ANHARMONIC VIBRATIONS ON BOND LENGTHS OF POLYATOMIC MOLECULES .2. CUBIC CONSTANTS AND EQUILIBRIUM BOND LENGTHS OF METHANE [J].
KUCHITSU, K ;
BARTELL, LS .
JOURNAL OF CHEMICAL PHYSICS, 1962, 36 (09) :2470-&
[29]   EFFECTS OF ANHARMONICITY OF MOLECULAR VIBRATIONS ON DIFFRACTION OF ELECTRONS .2. INTERPRETATION OF EXPERIMENTAL STRUCTURAL PARAMETERS [J].
KUCHITSU, K ;
BARTELL, LS .
JOURNAL OF CHEMICAL PHYSICS, 1961, 35 (06) :1945-&
[30]   ESTIMATION OF ANHARMONIC POTENTIAL CONSTANTS .I. LINEAR XY2 MOLECULES [J].
KUCHITSU, K ;
MORINO, Y .
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1965, 38 (05) :805-+