LARGE-SCALE CONTRACTED MC-CL CALCULATIONS ON ACETYLENE AND ITS DISSOCIATION INTO 2 CH(PI-2) RADICALS

被引:32
作者
SIEGBAHN, PEM
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D O I
10.1063/1.442294
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:2314 / 2320
页数:7
相关论文
共 19 条
[1]  
AHLRICHS R, 1975, J CHEM PHYS, V63, P4685, DOI 10.1063/1.431254
[2]   A POTENTIAL-ENERGY SURFACE FOR THE GROUND-STATE OF ACETYLENE, H2C2(X1SIGMAG+) [J].
CARTER, S ;
MILLS, IM ;
MURRELL, JN .
MOLECULAR PHYSICS, 1980, 41 (01) :191-203
[4]   STRUCTURES AND ENERGIES OF CUMULENE CARBENES [J].
DYKSTRA, CE ;
PARSONS, CA ;
OATES, CL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (08) :1962-1965
[5]   VINYLIDENE-ACETYLENE REARRANGEMENT - SELF-CONSISTENT ELECTRON PAIRS STUDY OF A MODEL UNIMOLECULAR REACTION [J].
DYKSTRA, CE ;
SCHAEFER, HF .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (05) :1378-1382
[6]   NEW SPECTRA OF CH MOLECULE [J].
HERZBERG, G ;
JOHNS, JWC .
ASTROPHYSICAL JOURNAL, 1969, 158 (1P1) :399-&
[7]  
Herzberg G., 1966, MOL SPECTRA MOL STRU, VIII
[8]   GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].
HUZINAGA, S .
JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&
[9]   VALENCE EXCITED-STATES OF CH .1. POTENTIAL CURVES [J].
LIE, GC ;
HINZE, J ;
LIU, B .
JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (04) :1872-1886
[10]   THEORETICAL-STUDY OF THE FORMATION OF ACETYLENE FROM 2 CH FRAGMENTS [J].
RAIMONDI, M ;
SIMONETTA, M ;
GERRATT, J .
CHEMICAL PHYSICS LETTERS, 1981, 77 (01) :12-18