ON THE RELIABILITY OF SCF ABINITIO CALCULATIONS OF VIBRATIONAL FREQUENCIES AND INTENSITIES OF HYDROGEN-BONDED SYSTEMS

被引:18
作者
LATAJKA, Z [1 ]
RATAJCZAK, H [1 ]
PERSON, WB [1 ]
机构
[1] UNIV FLORIDA, DEPT CHEM, GAINESVILLE, FL 32611 USA
关键词
D O I
10.1016/0022-2860(89)80073-0
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:89 / 105
页数:17
相关论文
共 84 条
[61]  
RATAJCZAK H, 1980, INTERMOLECULAR INTER, V1
[62]  
RATAJCZAK H, 1981, INTERMOLECULAR INTER, V2
[63]  
RATAJCZAK H, 1983, INTERMOLECULAR INTER, V3
[64]  
SADLEJ J, 1988, J MOL STRUCT THEOCHE, V180, P65
[65]  
Schaefer III H. F., 1986, J MOL STRUC-THEOCHEM, V135, P369
[66]  
SCHUSTER P, 1984, HYDROGEN BOND TOP CU, V120
[67]  
Schuster P., 1976, HYDROGEN BOND, VI-III
[68]  
Shimanouchi T., 1972, TABLES VIBRATIONAL F, V39
[69]   ON THE HIGH-ACCURACY OF MP2-OPTIMIZED GEOMETRIES AND HARMONIC FREQUENCIES WITH LARGE BASIS-SETS [J].
SIMANDIRAS, ED ;
HANDY, NC ;
AMOS, RD .
CHEMICAL PHYSICS LETTERS, 1987, 133 (04) :324-330
[70]   THE ANALYTIC EVALUATION OF 2ND-ORDER MOLLER-PLESSET (MP2) DIPOLE-MOMENT DERIVATIVES [J].
SIMANDIRAS, ED ;
AMOS, RD ;
HANDY, NC .
CHEMICAL PHYSICS, 1987, 114 (01) :9-20