A new ab initio potential-energy surface of HO_2(X~2A' ) and quantum studies of HO_2 vibrational spectrum and rate constants for the H+O_2 - O+OH reactions

Chuanxiu Xu; Daiqian Xie; Dong Hui Zhang; Shi Ying Lin; Hua Guo

首页> 外文期刊>The Journal of Chemical Physics >A new ab initio potential-energy surface of HO_2(X~2A' ) and quantum studies of HO_2 vibrational spectrum and rate constants for the H+O_2 - O+OH reactions

【24h】

A new ab initio potential-energy surface of HO_2(X~2A' ) and quantum studies of HO_2 vibrational spectrum and rate constants for the H+O_2 - O+OH reactions

机译：HO_2（X〜2A“）的新的从头算势能面和H + O_2 <-> O + OH反应的HO_2振动光谱和速率常数的量子研究

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

A new global potential-energy surface for the ground electronic state of HO_2(X~2A") has been developed by three-dimensional cubic spline interpolation of more than 15 000 ab initio points,which were calculated at the multireference configuration-interaction level with Davidson correction using the augmented correlation-consistent polarized valence quadruple zeta basis set.Low-lying vibrational states were obtained in this new potential using the Lanczos method and assigned.The calculated vibrational frequencies are in much better agreement with the available experimental band origins than those obtained from a previous potential.In addition,rate constants for the H +O_2<->O+OH reactions were obtained using a wave-packet-based statistical model.Reasonably good agreement with experimental data was obtained.These results demonstrate the accuracy of the potential.

机译：通过3万多个起始点的三维三次样条插值，研究了HO_2（X〜2A“）的基态电子势的新全局势能表面。使用增强的相关一致的极化价四重zeta基集进行Davidson校正。使用Lanczos方法在此新势中获得低振动态并分配给它，计算出的振动频率与可用的实验谱带起源相比要好得多。此外，使用基于波包的统计模型获得了H + O_2 <-> O + OH反应的速率常数，与实验数据合理地吻合，这些结果证明了该方法的准确性。潜力。

著录项

来源
《The Journal of Chemical Physics》 |2005年第24期|共9页
作者
Chuanxiu Xu; Daiqian Xie; Dong Hui Zhang; Shi Ying Lin; Hua Guo;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类
关键词

相似文献

外文文献
中文文献
专利

1. A new ab initio potential-energy surface of HO_2(X~2A" ) and quantum studies of HO_2 vibrational spectrum and rate constants for the H+O_2 - O+OH reactions [J] . Chuanxiu Xu, Daiqian Xie, Dong Hui Zhang, The Journal of Chemical Physics . 2005,第24期

机译：HO_2（X〜2A“）的新的从头算势能面和H + O_2 <-> O + OH反应的HO_2振动光谱和速率常数的量子研究
2. A new ab initio potential-energy surface for NH_2(X~2)A '') and quantum studies of NH_2 vibrational spectrum and rate constant for the N(~2D)+H_2 - NH+H reaction [J] . Zhou SL, Xie DQ, Lin SY, The Journal of Chemical Physics . 2008,第22期

机译：NH_2（X〜2）A''）的新的从头算势能面，以及N（〜2D）+ H_2-> NH + H反应的NH_2振动光谱和速率常数的量子研究
3. Ab Initio Studies of ClO_x Reactions: VI. Theoretical Prediction of Total Rate Constant and Product Branching Probabilities for the HO_2 + ClO Reaction [J] . Z. F. Xu, R. S. Zhu, M. C. Lin The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2003,第19期

机译：ClO_x反应的从头算研究：VI。 HO_2 + ClO反应的总速率常数和产物支化概率的理论预测
4. Measurement of the rate constant for H+O_2+M -> HO_2 + M (M=N_2,Ar) using kinetic modeling of the high-pressure H_2/O_2/NO_x reaction [C] . Mark A.Mueller, Richard A.Yetter, Frederick L.Dryer International symposium on combustion . 1998

机译：使用高压H_2 / O_2 / NO_x反应的动力学模型测量H + O_2 + M-> HO_2 + M（M = N_2，Ar）的速率常数
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. Chemical Theory and Computation Special Feature: Quantum mechanical reaction rate constants by vibrational configuration interaction: The OH + H2→H2O + H reaction as a function of temperature [O] . Arindam Chakraborty, Donald G. Truhlar 2005

机译：化学理论与计算特色：通过振动构型相互作用的量子力学反应速率常数：OH + H2→H2O + H反应随温度的变化
7. Comparing atmospheric HO_2/OH to modeled HO_2/OH: Identifying discrepancies with reaction rates [O] . Lanzendorf E. J., Hanisco T. F., Wennberg P. O., 2001

机译：将大气中的HO_2 / OH与模拟的HO_2 / OH进行比较：识别反应速率的差异
8. CLASSICAL AND QUANTUM REACTION PROBABILITIES AND THERMAL RATE CONSTANTS FOR THE COLLINEAR H+H2 EXCHANGE REACTION WITH VIBRATIONAL EXCITATION [R] . JOEL M. BOWMAN, ARON KUPPERMANN, A. A. Noyes 1971

机译：具有振动激励的共线H + H2交换反应的经典和量子反应概率和热速率常数

A new ab initio potential-energy surface of HO_2(X~2A' ) and quantum studies of HO_2 vibrational spectrum and rate constants for the H+O_2 - O+OH reactions

摘要

著录项

相似文献

相关主题

期刊订阅