ABINITIO STUDIES ON HYDROGEN-BONDED CLUSTERS .2. STRUCTURES AND VIBRATIONAL-SPECTRA OF THE HYDROGEN-BONDED TRIMERS (HCN)2HF, (HCN)2HCL, (NCH)2OH2 AND (NCH)2NH3

被引:12
作者
RHEE, SK [1 ]
KARPFEN, A [1 ]
机构
[1] VIENNA UNIV,INST THEORET CHEM & STRAHLENCHEM,A-1090 VIENNA,AUSTRIA
关键词
D O I
10.1016/0301-0104(88)87166-0
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:199 / 213
页数:15
相关论文
共 72 条
[1]   THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].
AHLRICHS, R ;
SCHARF, P ;
EHRHARDT, C .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) :890-898
[2]   HYDROGEN-BONDED COMPLEXES INVOLVING HF AND HCL - THE EFFECTS OF ELECTRON CORRELATION AND ANHARMONICITY [J].
AMOS, RD ;
GAW, JF ;
HANDY, NC ;
SIMANDIRAS, ED ;
SOMASUNDRAM, K .
THEORETICA CHIMICA ACTA, 1987, 71 (01) :41-57
[3]   STARK, ZEEMAN, AND HYPERFINE PROPERTIES OF V=0, V=1, AND THE EQUILIBRIUM CONFIGURATION OF HYDROGEN-FLUORIDE [J].
BASS, SM ;
DELEON, RL ;
MUENTER, JS .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (08) :4305-4312
[4]   THE GAS-PHASE INFRARED-SPECTRUM OF NU-1 AND NU-1-NU-4 HCN---HF [J].
BENDER, D ;
ELIADES, M ;
DANZEISER, DA ;
JACKSON, MW ;
BEVAN, JW .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (03) :1225-1234
[5]  
BENDER D, 1986, CHEM PHYS LETT, V131, P143
[6]   THE NATURE OF HYDROGEN-BONDING IN THE NN-HF, OC-HF, AND HCN-HF COMPLEXES [J].
BENZEL, MA ;
DYKSTRA, CE .
JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (06) :4052-4062
[7]  
BEVAN JW, 1987, STRUCTURE DYNAMICS W
[8]   ABINITIO STUDIES ON HYDROGEN-BONDED CHAINS .2. EQUILIBRIUM GEOMETRY AND VIBRATIONAL-SPECTRA OF THE BENT CHAIN OF HYDROGEN-FLUORIDE MOLECULES [J].
BEYER, A ;
KARPFEN, A .
CHEMICAL PHYSICS, 1982, 64 (03) :343-357
[9]   ORIGIN OF 3-BODY POTENTIALS IN CLUSTERS OF POLAR-MOLECULES AND IONS [J].
BEYER, A ;
KARPFEN, A ;
SCHUSTER, P .
CHEMICAL PHYSICS LETTERS, 1979, 67 (2-3) :369-373
[10]  
BEYER A, 1984, TOP CURR CHEM, V120, P1