THEORETICAL PREDICTION OF VIBRATIONAL-SPECTRA .1. THE INPLANE FORCE-FIELD AND VIBRATIONAL-SPECTRA OF PYRIDINE

被引:151
作者
PONGOR, G
PULAY, P
FOGARASI, G
BOGGS, JE
机构
[1] UNIV ARKANSAS,DEPT CHEM,FAYETTEVILLE,AR 72701
[2] UNIV TEXAS,DEPT CHEM,AUSTIN,TX 78712
关键词
D O I
10.1021/ja00322a006
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:2765 / 2769
页数:5
相关论文
共 38 条
[1]  
BEREZIN VI, 1963, OPT SPECTROSC, V15, P167
[2]   APPLICATION OF SELF-CONSISTENT-FIELD AB-INITIO CALCULATIONS TO ORGANIC-MOLECULES .2. SCALE FACTOR METHOD FOR CALCULATION OF VIBRATIONAL FREQUENCIES FROM AB-INITIO FORCE CONSTANTS - ETHANE, PROPANE AND CYCLOPROPANE [J].
BLOM, CE ;
ALTONA, C .
MOLECULAR PHYSICS, 1976, 31 (05) :1377-1391
[3]   INFRARED SPECTRA OF CRYSTALLINE AND MATRIX ISOLATED PYRIDINE AND PYRIDINE-D5 [J].
CASTELLU.E ;
SBRANA, G ;
VERDERAM.FD .
JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (09) :3762-&
[4]   THE VIBRATIONAL SPECTRA OF PYRIDINE AND PYRIDINE-D5 [J].
CORRSIN, L ;
FAX, BJ ;
LORD, RC .
JOURNAL OF CHEMICAL PHYSICS, 1953, 21 (07) :1170-1176
[5]   INTERMOLECULAR FORCE-FIELD OF HYDROGEN-BOND [J].
CUMMINGS, DL ;
WOOD, JL .
JOURNAL OF MOLECULAR STRUCTURE, 1974, 20 (01) :1-40
[6]   VIBRATIONAL-SPECTRA OF C2V-DEUTERIUM SUBSTITUTED PYRIDINES .2. PYRIDINE, PYRIDINE-4-D, PYRIDINE-2,6-D2 AND PYRIDINE-2,4,6-D3 [J].
DILELLA, DP ;
STIDHAM, HD .
JOURNAL OF RAMAN SPECTROSCOPY, 1980, 9 (02) :90-106
[7]   VIBRATIONAL-SPECTRA OF C-2-NU DEUTERIUM SUBSTITUTED PYRIDINES .3. PYRIDINE-3,5-D2 AND PYRIDINE-3,4,5-D3 [J].
DILELLA, DP .
JOURNAL OF RAMAN SPECTROSCOPY, 1980, 9 (04) :239-246
[8]   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-+
[9]   ROTATION-VIBRATION SPECTRA OF DIATOMIC AND SIMPLE POLYATOMIC MOLECULES WITH LONG ABSORBING PATHS .9. THE SPECTRA OF THE HCN AND DCN MOLECULES FROM 2.5-MU TO 0.5-MU [J].
DOUGLAS, AE ;
SHARMA, D .
JOURNAL OF CHEMICAL PHYSICS, 1953, 21 (03) :448-458
[10]   PREDICTION OF VIBRATIONAL-SPECTRA BY CNDO-2 FORCE METHOD .3. IN-PLANE VIBRATIONS OF BENZENE [J].
FOGARASI, G ;
PULAY, P .
JOURNAL OF MOLECULAR STRUCTURE, 1977, 39 (02) :275-280