Theoretical study of the lowest potential energy surfaces for the reaction O(3P) + HBr(X 1∑+) → OH(X 2Π) + Br(2P)
暂无分享,去创建一个
[1] G. Herzberg,et al. Molecular Spectra and Molecular Structure , 1992 .
[2] A. Persky,et al. Correlations between dynamical properties and features of potential energy surfaces for the exothermic light-atom-transfer reaction O+HBr→OH+Br , 1989 .
[3] Volker Staemmler,et al. An efficient first-order CASSCF method based on the renormalized Fock-operator technique , 1989 .
[4] R. Zare,et al. Dynamics of the reaction atomic oxygen(3P) + hydrogen bromide: experimental investigation and theoretical modeling , 1988 .
[5] Robert J. Gdanitz,et al. The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD) , 1988 .
[6] S. Walch. Extended active space CASSCF/MRSD CI calculations of the barrier height for the reaction O+H2→OH+H , 1987 .
[7] A. Persky,et al. Quasiclassical Trajectory study of the reaction O(3P) + HBr → OH + Br , 1986 .
[8] S. Noda,et al. Electron paramagnetic resonance studies on labile intermediates in a free-burning methanol-air flame. Effects of water and hydrogen bromide additions , 1984 .
[9] L. Stief,et al. Rate constant for the reaction of O(3P) with HBr from 221 to 455 K , 1983 .
[10] R. Jaquet,et al. CEPA calculations on open-shell molecules. I. Outline of the method , 1981 .
[11] R. Jaquet,et al. Cepa calculations of potential energy surfaces for open-shell systems. I. The reaction of O(3P) with H2(1Σg+) , 1981 .
[12] George C. Schatz,et al. The evaluation of fitting functions for the representation of an O( 3P)+H2 potential energy surface. I , 1981 .
[13] H. Werner,et al. Theoretical dipole moment functions of the HF, HCl, and HBr molecules , 1980 .
[14] D. Singleton,et al. Temperature dependence of rate constants for the reactions of oxygen atoms, O(3P), with HBr and HI , 1978 .
[15] Thom H. Dunning,et al. Gaussian basis sets for the atoms gallium through krypton , 1977 .
[16] Wilfried Meyer,et al. PNO-CI and CEPA studies of electron correlation effects , 1974 .
[17] G. Takacs,et al. Reaction of atomic oxygen with hydrogen bromide , 1973 .
[18] R. Bader,et al. Study of the Potential Surfaces of the Ground and First Excited Singlet States of H2O , 1971 .
[19] M. Gordon,et al. An analytical representation of the lowest potential energy surface for the reaction O(3P)+HCl(X 1Σ+) → OH(X 2Π)+Cl(2P) , 1991 .