Abinitio and semiempirical study of multiple surfaces and their analytic continuation for collinear F(2P3/2, 2P1/2)+H2→FH+H
作者： Richard L. Jaffe , Keiji Morokuma , Thomas F. George
DOI: 10.1063/1.431779
关键词: Analytic continuation 、 Coupling constant 、 Ab initio 、 Intersection 、 Vibronic coupling 、 State (functional analysis) 、 Atomic physics 、 Chemistry 、 Potential energy 、 Configuration interaction
摘要: The potential energy surfaces for the 2Π and 2Σ states in collinear H2+F(2P3/2,1/2) →HF+H reaction have been calculated with ab initio restricted Hartree–Fock (GRHF) GRHF–CI (configuration interaction) methods. state CI calculations exhibits a well entrance valley. effects of spin–orbit interaction examined terms 2×2 secular equation which experimental coupling constant fluorine atom is used. GRHF complex values nuclear coordinates are carried out to locate intersection points. Furthermore, two sets semiempirical constructed simulate results. Dynamical implications these discussed intersections nonadiabatic constants.
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sci-hub.se 参考文章(28)
Richard K. Preston, Chris Sloane, William H. Miller, Semiclassical theory of collisionally induced fine‐structure transitions in fluorine atoms Journal of Chemical Physics. ,vol. 60, pp. 4961- 4969 ,(1974) , 10.1063/1.1681009
George C. Schatz, Joel M. Bowman, Aron Kuppermann, Large quantum effects in the collinear F + H2 → FH + H reaction The Journal of Chemical Physics. ,vol. 58, pp. 4023- 4025 ,(1973) , 10.1063/1.1679760
R. L. Ellis, R. Squire, H. H. Jaffe, Use of the CNDO Method in Spectroscopy. V. Spin—Orbit Coupling The Journal of Chemical Physics. ,vol. 55, pp. 3499- 3505 ,(1971) , 10.1063/1.1676604
I. Harold Zimmerman, Thomas F. George, Numerical comparison between electronically adiabatic and diabatic representations for collinear atom–diatom collisions Journal of Chemical Physics. ,vol. 63, pp. 2109- 2114 ,(1975) , 10.1063/1.431550
John C. Tully, Collisions of F(2P1/2) with H2 The Journal of Chemical Physics. ,vol. 60, pp. 3042- 3050 ,(1974) , 10.1063/1.1681488
Normand C. Blais, Donald G. Truhlar, Monte Carlo trajectories: Dynamics of the reaction F+D2 on a semiempirical valence‐bond potential energy surface The Journal of Chemical Physics. ,vol. 58, pp. 1090- 1108 ,(1973) , 10.1063/1.1679291
Roger L. Wilkins, Monte Carlo Calculations of Reaction Rates and Energy Distributions Among Reaction Products. I. F+H2→HF+H Journal of Chemical Physics. ,vol. 57, pp. 912- 917 ,(1972) , 10.1063/1.1678339
John C. Polanyi, Concepts in reaction dynamics Accounts of Chemical Research. ,vol. 5, pp. 161- 168 ,(1972) , 10.1021/AR50053A001
J. T. Muckerman, M. D. Newton, Comment on "Multiple Potential Energy Surfaces for Reactions of Species in Degenerate Electronic States" by D. G. Truhlar Journal of Chemical Physics. ,vol. 56, pp. 3191- 3192 ,(1972) , 10.1063/1.1677675
Richard L. Jaffe, James B. Anderson, Classical Trajectory Analysis of the Reaction F+H2→HF+H Journal of Chemical Physics. ,vol. 54, pp. 2224- 2236 ,(1971) , 10.1063/1.1675156