Employing the quasi-classical trajectory method and the potential energy surface of Panda and Sathyamurhy [Panda A N and Sathyamurthy N 2004 J. Chem. Phys. 121 9343], the effect of the reagent vibration on vector corr...Employing the quasi-classical trajectory method and the potential energy surface of Panda and Sathyamurhy [Panda A N and Sathyamurthy N 2004 J. Chem. Phys. 121 9343], the effect of the reagent vibration on vector correlation of the ion-molecule reactions D- ＋ H2 and H- ＋ D2 is studied at a collision energy of 35.7 kcal/mol. Four generalized polarization-dependent differential cross sections （2π/σ） （dσ00/dωt）, （2π/σ） （dσ20/dσ20）, （27π/σ） （dσ22＋/dwt）, and （2π/σ）（dπ/σ） are presented in the centre-of-mass reference frame, separately. At the same time, the effects on the product angular distributions P（θr）, P（~r） and P（Oφ） of the title reactions are also analysed. The calculated results show that the scattering tendencies of the product HD, the alignment and the orientation of j^1 sensitively depend on reagent molecule vibration.展开更多
Vector correlations between products and reagents of the reaction C+CH and the isotopic variant reactions are calculated by employing the quasi-classical trajectory method based on the adiabatically 1^(2)A" doubl...Vector correlations between products and reagents of the reaction C+CH and the isotopic variant reactions are calculated by employing the quasi-classical trajectory method based on the adiabatically 1^(2)A" double−many-body-expansion potential-energy surface computed and numerically fitted by Boggio-Pasqua et al.The normalized polarization-dependent differential cross-sections and the distributions of P(θr),P(φr)and P(θr,φr)at the selected collision energy are discussed in detail.The values of the product rotational alignment parameter{P_(2)(j'⋅k)}are also calculated and plotted as functions of the collision energy in the range 0.005–0.5 eV.The computed results show that the rotational polarizations of the product present pronounced different characters as the mass substituted atom increasing.展开更多
基金supported by the National Natural Science Foundation of China (Grant No.11074103)the Discipline ConstructionFund of Ludong University,China
文摘Employing the quasi-classical trajectory method and the potential energy surface of Panda and Sathyamurhy [Panda A N and Sathyamurthy N 2004 J. Chem. Phys. 121 9343], the effect of the reagent vibration on vector correlation of the ion-molecule reactions D- ＋ H2 and H- ＋ D2 is studied at a collision energy of 35.7 kcal/mol. Four generalized polarization-dependent differential cross sections （2π/σ） （dσ00/dωt）, （2π/σ） （dσ20/dσ20）, （27π/σ） （dσ22＋/dwt）, and （2π/σ）（dπ/σ） are presented in the centre-of-mass reference frame, separately. At the same time, the effects on the product angular distributions P（θr）, P（~r） and P（Oφ） of the title reactions are also analysed. The calculated results show that the scattering tendencies of the product HD, the alignment and the orientation of j^1 sensitively depend on reagent molecule vibration.
基金by the National Natural Science Foundation of China under Grant Nos 11074103 and 10974078.
文摘Vector correlations between products and reagents of the reaction C+CH and the isotopic variant reactions are calculated by employing the quasi-classical trajectory method based on the adiabatically 1^(2)A" double−many-body-expansion potential-energy surface computed and numerically fitted by Boggio-Pasqua et al.The normalized polarization-dependent differential cross-sections and the distributions of P(θr),P(φr)and P(θr,φr)at the selected collision energy are discussed in detail.The values of the product rotational alignment parameter{P_(2)(j'⋅k)}are also calculated and plotted as functions of the collision energy in the range 0.005–0.5 eV.The computed results show that the rotational polarizations of the product present pronounced different characters as the mass substituted atom increasing.
