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1.
He+H+2及其同位素取代反应的立体动力学研究   总被引:1,自引:0,他引:1       下载免费PDF全文
孔浩  刘新国  许文武  梁景娟  张庆刚 《物理学报》2009,58(10):6926-6931
运用准经典轨线方法,基于AQUILANTI势能面, 在碰撞能为145 kJ/mol时,对He+H+2及其同位素取代反应的立体动力学性质进行了理论研究.对k-j′两矢量相关和k-k′-j′三矢量相关的分布函数,以及产物转动取向参数进行了详细的讨论.结果表明,He+HH+→HeH++H,He+HD+→HeH++  相似文献
2.
在扩展的London-Eyring-Polanyi-Sato(LEPS)势能面上,利用准经典轨线法研究了碰撞能为Ecol=6.0kcal/mol时C1与C3D6H2和C3H6D2反应.在质心系中计算了极化微分反应截(2π/σ)(dσ00/dωt)、两矢量相关的P(θr)分布、三矢量相关的极角分布P(Ф)以及用θr和Фr表示的产物转动角动量的空间分布,计算结果与有关实验及理论结果符合得很好.通过对比研究C1与C3D6H2、C3H6功和C3H8在不同碳位上的反应,发现质量因子在此类反应中起着重要的作用.  相似文献
3.
Molecular reaction dynamics of Cl + H2 (D2) has been studied on the latest analytical potential energy surface called BW3 using the Monte Carlo quasi-classical trajectory method. Excitation functions, differential cross sections and angular distributions of HCl and DCl products have been calculated. The excitation functions of the Cl (2P3/2) + n-H2 and Cl(2P3/2) + n-D2 reactions are also studied. The results are compared with those of quasi-classical trajectory [M. Alagia et al.: Phys. Chem. Chem. Phys. 2 (2000); F. J. Aoiz et al.: J. Phys. Chem. 100 (1996)], quantum mechanical (QM) calculations [F. J. Aoiz et al.:J. Chem. Phys. 115 (2001)] and experimental data [S. H. Lee et al.: J. Chem. Phys. 110 (1999); F. Dong et al.: J. Chem. Phys. 115 (2001)]. Discussions are given to some new results.  相似文献
4.
在扩展的London-Eyring-Polanyi-Sato(LEPS)势能面上,利用准经典轨线法研究了碰撞能为Ecol=6.0 kcal/mol时Cl与C3D6H2和C3H6D2反应.在质心系中计算了极化微分反应截面(2π/σ)(dσ00/dtω)、两矢量相关的P(rθ)分布、三矢量相关的极角分布P(Φr)以及用θr和r表示的产物转动角动量的空间分布,计算结果与有关实验及理论结果符合得很好.通过对比研究Cl与C3D6H2、C3H6D2和C3H8在不同碳位上的反应,发现质量因子在此类反应中起着重要的作用.  相似文献
5.
The isotope effect on the stereodynamic properties in the title reaction is investigated by a quasi-classical trajectory(QCT) method on the 11A potential energy surface at a collision energy of 23.06 kcal/mol. The angular distributions P(θr),P(φr), P(θr, φr), and the polarization-dependent generalized differential cross sections are calculated, which demonstrate the observable influences on the rotational polarization of the product by the isotopic substitution of H with D.  相似文献
6.
利用准经典轨线方法,在Prudente 等人发表的LiH2体系势能面[Chem. Phys. Lett. 474, 18 (2009)]上研究了原子分子反应H/D/T+LiH →HH/HD/HT+Li的立体动力学性质。在不同碰撞能下分别计算了该反应的反应截面,以及碰撞能为0.25eV时的微分反应截面、角分布P(θr)。计算结果表明,随着碰撞能和攻击原子质量的增加,反应截面逐渐减小。对于所选定的碰撞能,当攻击原子质量增加时,反应产物向前散射趋势增强,向后散射的趋势几乎保持不变,产物的转动角动量j′取向程度增强并且定向于y轴负方向。  相似文献
7.
Quasi-classical trajectory calculations of the title reactions H + ClF(v = 0 5,j= 0,3,6,9) →HCl + F and HF + Cl,at E_(rel)= 0.5 20 kcal/mol–20 kcal/mol on ground potential energy surface DHTSN of 12A[M.P.Deskevich,M.Y.Hayes,K.Takahashi,R.T.Skodje and D.J.Nesbitt,J.Chem.Phys.124,224303(2006)] are performed.Potential energy surfaces derived from DHTSN for the title reactions are obtained,and compared with that of DHTSN for the reaction F + HCl → HF + Cl.Both potential energy surfaces have an early barrier pattern.Integral cross sections and alignments of product molecules HCl and HF dependent on the internal energy states v and j of reactant molecule ClF are obtained and compared.Translational,vibrational,and rotational energy specific translational enhancements of the reactant molecule ClF of the title reactions are found.Reaction mechanisms of the title reactions according to the respective potential energy contours are further found and explained.Reasons of simultaneous translational and vibrational enhancements are clarified.  相似文献
8.
The best optimal initial reactant state and collision energy for observing the stereodynamical vector properties of the title reaction in the ground electronic state X2A potential energy surface(PES) [Zanchet et al. 2006 J. Phys. Chem. A 110 12017] are theoretically predicted using the quasi-classical trajectory(QCT) method for the first time. The calculated results reveal that the smallest value of the rotational quantum number j, larger vibrational quantum number v, and the lower strength of collision energy should be selected for offering the most obvious picture about the stereodynamical vector properties. Polarization-dependent differential cross sections and the angular momentum alignment distribution, P(θr) and P(Φr) in the center-of-mass frame, are obtained to gain an insight into the alignment and orientation of the product molecules. The rotational angular momentum vector j of CO is aligned to be perpendicular to reagent relative velocity k. The product polarizations align along the y axis, pointing to the positive direction of the y axis. A new method is developed to investigate massive reactions with various initial states and to further study the vector properties of the fundamental reactions in detail.  相似文献
9.
陈肖琼  王美山  杨传路  吴继成 《中国物理 B》2012,21(2):23402-023402
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/dωt),(2π/σ)(dσ22/dωt), and (2π/σ)(dσ20/dωt) are presented in the centre-of-mass reference frame, separately. At the same time, the effects on the product angular distributions P(θr), P(φr) and P(θrr) 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' sensitively depend on reagent molecule vibration.  相似文献
10.
李淑娟  石英  解廷献  金明星 《中国物理 B》2012,21(1):13401-013401
We investigate the influence of reagent vibration on the stereodynamics of the title reaction by the quasi-classical trajectory on the Aguado-Paniagua2-potential energy surface developed by Aguado et al. (J. Chem. Phys. 1997 106 1013). The cross sections and reaction probability as functions of the reagent vibration are calculated in the centre-of-mass frame. The product angular distributions of p(θr), p(φr), and p(θr, φr), which reflect the vector correlation, are also presented and discussed. The results indicate that the vector properties are sensitively affected by the vibrational excitation.  相似文献
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