ENERGETICS OF THE REACTIONS OF FCO WITH O2 USING UNRESTRICTED MOLLER-PLESSET PERTURBATION-THEORY WITH SPIN ANNIHILATION

被引:18
作者
FRANCISCO, JS
ZHAO, Y
机构
关键词
D O I
10.1016/0009-2614(88)80144-1
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:296 / 302
页数:7
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共 19 条
[11]  
Pople J. A., 1979, International Journal of Quantum Chemistry, P225
[12]  
POPLE JA, 1981, INT J QUANTUM CHEM, P269
[13]   OPTIMIZATION OF EQUILIBRIUM GEOMETRIES AND TRANSITION STRUCTURES [J].
SCHLEGEL, HB .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (02) :214-218
[15]   ABINITIO CALCULATIONS ON THE BARRIER HEIGHT FOR THE HYDROGEN ADDITION TO ETHYLENE AND FORMALDEHYDE - THE IMPORTANCE OF SPIN PROJECTION [J].
SOSA, C ;
SCHLEGEL, HB .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1986, 29 (04) :1001-1015
[16]   CALCULATED BARRIER HEIGHTS FOR OH+C2H2 AND OH+C2H4 USING UNRESTRICTED MOLLER-PLESSET PERTURBATION-THEORY WITH SPIN ANNIHILATION [J].
SOSA, C ;
SCHLEGEL, HB .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (14) :4193-4198
[17]  
WESTBROOK CK, 1981, 18TH S INT COMB PITT, P749
[18]   THE INFRARED DIODE-LASER SPECTRUM OF THE NU-2 BAND OF THE FO2 RADICAL [J].
YAMADA, C ;
HIROTA, E .
JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (10) :4694-4700
[19]   A SYSTEMATIC THEORETICAL-STUDY OF HARMONIC VIBRATIONAL FREQUENCIES - THE AMMONIUM ION NH-4(+) AND OTHER SIMPLE MOLECULES [J].
YAMAGUCHI, Y ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (05) :2310-2318