AN AB INITIO STUDY OF THE O(D-1)+HCL REACTION

Hernandez ML.; Lagana A.; Deaspuru GO.; Rosi M.; Sgamellotti A.; Redondo C.

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AN AB INITIO STUDY OF THE O(D-1)+HCL REACTION

机译：O（D-1）+ HCL反应的从头算研究

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The potential energy surface of the O(D-1)+HCl reaction has been calculated at an ab initio level. The calculated values have been fitted using a bend-order polynomial. On this potential energy surface quasiclassical trajectory calculations have been performed. These calculations reproduce most of the available experimental information better than the other existing potential energy surfaces. (C) 1996 American Institute of Physics. [References: 49]

机译：O（D-1）+ HCl反应的势能面已从头算算起。计算值已使用折弯多项式拟合。在这个势能表面上进行了准经典轨迹计算。这些计算比其他现有的势能面更好地再现了大多数可用的实验信息。（C）1996年美国物理研究所。 [参考：49]

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《The Journal of Chemical Physics》 |1996年第7期|共9页
作者
Hernandez ML.; Lagana A.; Deaspuru GO.; Rosi M.; Sgamellotti A.; Redondo C.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
Potential-energy surface; Hocl; Abinitio; Hcl; Ci; Dynamics; Quantum; Space; Scf; O(1d2)+hcl-gt; oh+cl;

机译：势能面;Hocl;Abinitiio;Hcl;Ci;动力学;量子;空间;Scf;O（1d2）+ hcl- oh + cl;

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1. Ab initio study of the insertion reactions of Sc+(D-1) with HF, HCl, H2O, H2S, NH3, PH3, CH4, and SiH4 [J] . Ye S, Wang CJ International Journal of Quantum Chemistry . 2005,第6期

机译：从头开始研究Sc +（D-1）与HF，HCl，H2O，H2S，NH3，PH3，CH4和SiH4的插入反应
2. Collision energy dependence of the O(D-1)+HCl - OH+Cl(P-2) reaction studied by crossed beam scattering and quasiclassical trajectory calculations on ab initio potential energy surfaces [J] . Kohguchi H, Suzuki T, Nanbu S, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第5期

机译：O（D-1）+ HCl-> OH + Cl（P-2）反应的碰撞能依存关系，其通过从头算势能面上的交叉束散射和准经典轨迹计算来研究
3. Quasiclassical trajectory study of the H+ClF->F+HCl,Cl+HF and F+HCL->Cl+HF reactions and their deuterium isotope variants on a new (~2A')ab initio potential energy surface [J] . Sayos R. Physical chemistry chemical physics: PCCP . 2000,第4期

机译：在新的（〜2A'）ab初始势能面上H + ClF-> F + HCl，Cl + HF和F + HCL-> Cl + HF反应及其氘同位素变体的准经典轨迹研究
4. Flash photolysis/tunable diode laser absorption spectroscopy studies of HCl as a product of the reactions: Cl + C2H6 and Cl + CH3CHO [C] . Carla S. Kegley-Owen, Univ. of Colorado/Boulder, Boulder, Application of Tunable Diode and Other Infrared Sources for Atmospheric Studies and Industrial Process Monitoring . 1996

机译：闪蒸光解/可调谐二极管激光吸收光谱研究以下反应产物HCl：Cl + C2H6和Cl + CH3CHO
5. Ab initio quantum chemical studies on neutral-radical reactions of ethynyl (C2H) and cyano (CN) with unsaturated hydrocarbons. [D] . Jamal, Adeel. 2012

机译：从头进行量子化学研究乙炔基（C2H）和氰基（CN）与不饱和烃的中性自由基反应。
6. Reactive and Nonreactive Scattering of HCl from Au(111):An Ab Initio Molecular Dynamics Study [O] . Gernot Füchsel, *, Xueyao Zhou, -1

机译：HCl从Au（111）的反应性和非反应性散射：从头算分子动力学研究
7. Rate coefficients of the Cl + CH3C(O)OCH3 → HCl + CH3C(O)OCH2 reaction at different temperatures calculated by transition-state theory with ab initio and density functional theory reaction paths [O] . Chow R, Ng M, Mok DKW, 2014

机译：通过从头算和密度泛函理论反应路径的过渡态理论计算得出不同温度下Cl + CH3C（O）OCH3→HCl + CH3C（O）OCH2反应的速率系数

AN AB INITIO STUDY OF THE O(D-1)+HCL REACTION

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