The high resolution laser spectroscopy study on the l(2,-1)type Coriolis resonance in CH_(3)Fv_(5)RQO and pp_(3)was carried out.An improved value of E5 is obtained,E_(5)=2.3892(9)x10^(-3)cm^(-1).
The NaI and IF product rotational alignment of the reactions of Na,F+CH_3I has been theoretically studied in a LEPS PES.The product alignment versus the relative translational energy of the reactants has been obtained.
A full-dimensional analytical potential energy surface （APES） for the F ＋ CH4 →HF ＋ CH3 reaction is developed based on 7127 ab initio energy points at the unrestricted coupled-cluster with single, double, and per...A full-dimensional analytical potential energy surface （APES） for the F ＋ CH4 →HF ＋ CH3 reaction is developed based on 7127 ab initio energy points at the unrestricted coupled-cluster with single, double, and perturbative triple excitations. The correlation-consistent polarized triple-split valence basis set is used. The APES is represented with a many-body expansion containing 239 parameters determined by the least square fitting method. The two-body terms of the APES are fitted by potential energy curves with multi-reference configuration interaction, which can describe the diatomic molecules （CH, H2, HF, and CF） accurately. It is found that the APES can reproduce the geometry and vibrational frequencies of the saddle point better than those available in the literature. The rate constants based on the present APES support the experimental results of Moore et al. [Int. J. Chem. Kin. 26, 813 （1994）]. The analytical first-order derivation of energy is also provided, making the present APES convenient and efficient for investigating the title reaction with quasiclassical trajectory calculations.展开更多
文摘The high resolution laser spectroscopy study on the l(2,-1)type Coriolis resonance in CH_(3)Fv_(5)RQO and pp_(3)was carried out.An improved value of E5 is obtained,E_(5)=2.3892(9)x10^(-3)cm^(-1).
文摘The NaI and IF product rotational alignment of the reactions of Na,F+CH_3I has been theoretically studied in a LEPS PES.The product alignment versus the relative translational energy of the reactants has been obtained.
基金supported by the National Natural Science Foundation of China (Grant Nos. 11174117 and 10974078)
文摘A full-dimensional analytical potential energy surface （APES） for the F ＋ CH4 →HF ＋ CH3 reaction is developed based on 7127 ab initio energy points at the unrestricted coupled-cluster with single, double, and perturbative triple excitations. The correlation-consistent polarized triple-split valence basis set is used. The APES is represented with a many-body expansion containing 239 parameters determined by the least square fitting method. The two-body terms of the APES are fitted by potential energy curves with multi-reference configuration interaction, which can describe the diatomic molecules （CH, H2, HF, and CF） accurately. It is found that the APES can reproduce the geometry and vibrational frequencies of the saddle point better than those available in the literature. The rate constants based on the present APES support the experimental results of Moore et al. [Int. J. Chem. Kin. 26, 813 （1994）]. The analytical first-order derivation of energy is also provided, making the present APES convenient and efficient for investigating the title reaction with quasiclassical trajectory calculations.
