REACTION-PATH ANALYSIS OF THE TUNNELING SPLITTING IN FLUXIONAL MOLECULES - APPLICATION TO THE DEGENERATE REARRANGEMENT OF HYDROGEN-FLUORIDE DIMER

被引:34
作者
HANCOCK, GC
REJTO, P
STECKLER, R
BROWN, FB
SCHWENKE, DW
TRUHLAR, DG
机构
关键词
D O I
10.1063/1.451689
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 ;
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页码:4997 / 5003
页数:7
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共 42 条
[1]   AN INTERMOLECULAR POTENTIAL-ENERGY SURFACE FOR (HF)2 [J].
BARTON, AE ;
HOWARD, BJ .
FARADAY DISCUSSIONS, 1982, 73 :45-62
[2]  
Berry R. S., 1983, NEW HORIZONS QUANTUM, P77
[3]   STRUCTURE AND TUNNELING DYNAMICS OF MALONALDEHYDE - A THEORETICAL-STUDY [J].
BICERANO, J ;
SCHAEFER, HF ;
MILLER, WH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (09) :2550-2553
[4]   SEMICLASSICAL REACTION-PATH METHODS APPLIED TO CALCULATE THE TUNNELING SPLITTING IN AMMONIA [J].
BROWN, FB ;
TUCKER, SC ;
TRUHLAR, DG .
JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (09) :4451-4455
[5]  
CARRIERA LA, 1979, LARGE AMPLITUDE MOTI, V2
[6]   REACTION SURFACE DESCRIPTION OF INTRAMOLECULAR HYDROGEN-ATOM TRANSFER IN MALONALDEHYDE [J].
CARRINGTON, T ;
MILLER, WH .
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (08) :4364-4370
[7]   ABINITIO CALCULATION OF FORCE-FIELD OF HYDROGEN-FLUORIDE DIMER [J].
CURTISS, LA ;
POPLE, JA .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1976, 61 (01) :1-10
[8]   RADIOFREQUENCY AND MICROWAVE-SPECTRUM OF HYDROGEN-FLUORIDE DIMER - NONRIGID MOLECULE [J].
DYKE, TR ;
HOWARD, BJ ;
KLEMPERER, W .
JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2442-+
[9]  
EZRA GS, 1983, ENERGY STORAGE REDIS, P293
[10]  
FREI H, 1979, LARGE AMPLITUDE MOTI, V1