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Ring-Polymer Molecular Dynamics Studies of Thermal rate coefficients for Reaction F+H2O→HF+OH

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Chinese Journal of Chemical Physics 2019年第3期32卷 313-318,I0001页

作者： Jun Li School of Chemistry and Chemical Engineering Chongqing UniversityChongqing 400044China

The prototype tetra-atomic reaction F+H2O→HF+OH plays a significant role in both atmospheric and astronomical *** this work,thermal rate coefficients of this reaction are determined with the ring polymer molecular dynamics(RPMD)method on a full-dimensional potential energy surface(PES).This PES is the most accurate one for the title reaction,as demonstrated by the correct barrier height and reaction energy,compared to the benchmark calculations by the focal point analysis and the high accuracy extrapolated ab initio thermochemistry *** RPMD rate coefficients are in excellent agreement with those calculated by the semiclassical transition state theory and a two-dimensional master equation technique,and some experimental *** has been found in many RPMD applications,quantum effects,including tunneling and zero-point energy effects,can be efficiently and effectively captured by the RPMD *** addition,the convergence of the results with respect to the number of beads is rapid,which is also consistent with previous RPMD applications.

关键词： rate coefficients Ring polymer molecular dynamics Quantum tunneling

rate coefficients of the HCl+OH→Cl+H2O reaction from ring polymer molecular dynamics

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Rate coefficients of the HCl+OH→Cl+H2O reaction from ring p...

Electron-collisional excitation rate coefficients for Ca ⅩⅧ

中国化学会第30届学术年会-第四十四分会：化学动力学

作者： Junxiang Zuo Yongle Li Hua Guo Daiqian Xie Institute of Theoretical and Computational Chemistry Key Laboratory of Mesoscopic ChemistrySchool of Chemistry and Chemical Engineering Nanjing University Department of Physics International Center of Quantum and Molecular Structure Shanghai key Laboratory of High Temperature Superconductors Shanghai University Department of Chemistry and Chemical Biology University of New Mexico Synergetic Innovation Center of Quantum Information and Quantum Physics University of Science and Technology of China

Thermal rate coefficients at temperatures between 200 and 1000 K are calculated for the HCl + OH → Cl + HO reaction on a recently developed permutation invariant potential energy surface, using ring polymer molecular dynamics(RPMD). Large deviations from the Arrhenius limit are found at low temperatures, suggesting significant quantum tunneling. Agreement with available experimental rate coefficients is generally satisfactory, although the deviation becomes larger at lower temperatures. The theory-experiment discrepancy is attributed to the remaining errors in the potential energy surface, which is known to slightly overestimate the barrier. In the deep tunneling region, RPMD performs better than traditional transition-state theory with semi-classical tunneling corrections.

关键词： ring polymer molecular dynamics quantum effects rate coefficients

来源： cnki会议评论

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Chinese Journal of Lasers 1993年第1期 25-27页

作者： Zhong-yuan Zhou, Qi-ren Zhu, Shou-fu Pan(Institute of Atomic and Molecular Physics,Jilin University,Changchun 130023, China)

The electron-collisional excitation rate coefficients for Ca ⅩⅧ have been computed in z-scaled hydrogenic approximation with the improved definition and evaluation of the screening constant.

关键词： Li-like Ca soft X -ray laser electron-collisional excitation rate coefficients 2 -scaled hydrogenic approximation

Rapid　evaluation　for　dielectronic　recombination　rate　coefficients　of　Ni－like　ions　Gd　and　Ta

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Chinese Journal of Lasers 1994年第4期 343-346页

作者： TENG Huaguo XU Zhizhan ZHANG Wenqi(CCAST(World laborafory),P. O. Box 8730, Beijing 100087,China)(Shanghai Institute of Optics and Fine Mechanics, Academia Sinica,P. O. Box 800-211,Shanghai 201800,China)

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关键词： X-ray laser dielectronic recombination rate coefficients

Photon Angular Distribution and Polarization of Radiative Recombination

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Chinese Physics Letters 2005年第9期22卷 2248-2251页

作者：欧伟英 EBIT Laboratory Institute of Modern Physics Fudan University Shanghai 200433 The Key Laboratory of Applied Ion Beam Physics (Ministry of Education) Fudan University Shanghai 200433 Department of Astronomy Lund University BOX 43 SE 221 00 Lund Sweden

A systematic study is carried out on the angular distribution and polarization of photons emitted following radiative-recombination of bare and He-like ions of Ne, At, Ni and Mo with a unidirectional electron beam. In order to incorporate the screening effect due to inner-shell electrons, a distorted wave method is used. Scaling rules for polarization of the photon following radiative recombination to both bare and He-like ions are given for the incident energy regions up to six times the ionization threshold energy of the final state.

关键词： ENERGY FREE-ELECTRONS CROSS-SECTIONS rate coefficients BARE IONS

Dielectronic Recombination of Br-Like Tungsten Ions

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Plasma Science and Technology 2014年第3期16卷 182-187页

作者：李麦娟符彦飙苏茂根董晨钟 Koike FUMIHIRO Key Laboratory of Atomic and Molecular Physics & Functional Material of Gansu Province College of Physics and Electronic EngineeringNorthwest Normal University Joint Laboratory of Atomic and Molecular Physics Northwest Normal University and Institute of Modern Physics of Chinese Academy of Sciences Atomic and Molecular Data Research Center National Institute for Fusion Science

Accurate data for dielectronic recombination of tungsten ions are essential in the modeling of tungsten impurity transport and radiative power loss in International Thermonuclear Experimental Reactor （ITER）. Theoretical calculations have been made for dielectronic recombi- nation （DR） rate coefficients of Br-like tungsten ions using a flexible relativistic atomic code （FAC） from i eV to 50 keV. Level-by-level calculations are carried out for evaluating the contributions to DR through all the relevant Kr-like tungsten ions autoionizing inner-shell excited configuration complexes：（3s23p63d10）-14s24p5nlntl＇（n = 4-5, n＇ = 4-100,l＇ = 0-8）, （4s24pS）-lnln＇l＇（n = 4-6, n＇ = 4-100, l＇ = 0-12）. Comparison of the rate coefficients for 3s, 3p, 3d, 4s and 4p subshell excitations shows that the 4p subshell excitation dominates over the whole temperature region, 4s subshell excitation at low temperature and 3p, 3d subshell excitations at high temperature can not be neglected. In order to facilitate simple applications, the total DR rate coefficient, △n = 0,1 and 2 core excitations DR rate coefficients are fitted to an empirical formula.

关键词： Br-like tungsten dielectronic recombination rate coefficients

KLn Dielectronic Recombination Process of B- Through He-like Cu Ions

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Chinese Physics Letters 2008年第3期25卷 930-933页

作者：高迎辉张雪梅孟凡昌陈卫东陈重阳邹亚明 EBIT Laboratory Institute of Modern Physics Fudan University Shanghai 200433 The Key Laboratory of Applied Ion Beam Physics (Ministry of Education) Fudan University Shanghai 200433

The KLn dielectronic recombination processes of trapped highly charged B-like through He-like Cu ions are studied theoretically, and the theoretical results are used to analyse our previous experimental data at Heidelberg electron beam ion trap （EBIT）. The theoretical resonant positions agree with the experimental resonant positions to a precision of 0.4%, in comparison with the resonant positions of those highest peaks between theory and experiment. The experimental spectra are then fitted using a formula with the theoretical resonant energies and strengths, the result shows good overall agreement between theory and experiment over a wide electron energy range. The distribution of highly charged states is obtained from the fitting parameters.

关键词： rate coefficients ISOSEQUENCES TRAP FE CA MG NI AR SI

Dielectronic Recombination of Sn^10＋ Ions and Related Satellite Spectra

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Chinese Physics Letters 2008年第3期25卷 927-929页

作者：符彦飙董晨钟苏茂根 Gerry O'Sullivan College of Physics and Electronic Engineering Northwest Normal University Lanzhou 730070 School of Physics University College Dublin Beifield Dublin 4 Ireland

Based on the multi-configuration Dirac-Fock method, theoretical calculations are carried out for the dielectronic recombination （DR） rate coefficients and the collision excitation rate coefficients of Sn^10＋ ions. It is found that the total DR rate coefficient has its maximum value between 10eV and 100eV and is greater than either the radiative recombination or three-body recombination rate coefficients （the number of free electrons per unit is 10^21 cm^3） for the ease of Te 〉 1 eV. Therefore, DR can strongly influence the ionization balance of laser produced multi-charged tin ions. The related dieleetronie satellite cannot be ignored at low temperature Te 〈 5 eV.

关键词： LASER-PRODUCED PLASMAS rate coefficients EMISSION LINE NI

State-to-state integral cross sections and rate constants for the N^(+)(3P)+HD→NH^(+)/ND^(+)+D/H reaction:Accurate quantum dynamics studies

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Chinese Physics B 2022年第9期31卷 111-117页

作者： Hanghang Chen Zijiang Yang Maodu Chen Key Laboratory of Materials Modification by Laser Electronand Ion Beams(Ministry of Education)School of PhysicsDalian University of TechnologyDalian 116024China

The reactive collisions of nitrogen ion with hydrogen and its isotopic variations have great significance in the field of ***,the state-to-state quantum time-dependent wave packet calculations of N^(+)(3P)+HD→NH^(+)/ND^(+)+D/H reaction are carried out based on the recently developed potential energy surface[***.2122203(2019)].The integral cross sections(ICSs)and rate coefficients of both channels are precisely determined at the state-to-state *** results of total ICSs and rate coefficients present a dramatic preference on the ND+product over the NH^(+)product,conforming to the long-lived complex-forming *** state-resolved ICSs indicate that both the product molecules are difficult to excite to higher vibrational states,and the ND^(+)product has a hotter rotational state ***,the integral cross sections and rate coefficients are precisely determined at the state-to-state level and insights are provided about the differences between the two *** present results would provide an important reference for the further experimental studies at the finer level for this interstellar chemical *** datasets presented in this paper,including the ICSs and rate coefficients of the two products for the title reaction,are openly available at https://***/10.57760/sciencedb.j00113.00034.

关键词： quantum dynamics integral cross sections rate coefficients