中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 力学研究所
  3. 中国科学院力学研究所
  4. 高温气体动力学国家重点实验室
Quantum-classical rate coefficient datasets of vibrational energy transfer in carbon monoxide based on highly accurate potential energy surface

文献类型：期刊论文

作者Hong QZ(洪启臻)4; Storchi, Loriano3; Coletti, Cecilia3; Li, Jia2; Sun QH(孙泉华)1,4; Li, Jun2
刊名JOURNAL OF CHEMICAL PHYSICS
出版日期2024-02-28
卷号160期号:8页码:15
ISSN号0021-9606
DOI10.1063/5.0189772
通讯作者Sun, Quanhua(qsun@imech.ac.cn) ; Li, Jun(jli15@cqu.edu.cn)
英文摘要A merged potential energy surface (PES) is introduced for CO + CO collisions by combining a recent full-dimensional ab initio PES [Chen et al. J. Chem. Phys. 153, 054310 (2020)] and analytical long-range multipolar interactions. This merged PES offers a double advantage: it retains the precision of the ab initio PES in describing the van der Waals well and repulsive short range while providing an accurate physical description of long-range interaction; it significantly reduces the computational time required for trajectory integration since the long-range portion of the ab initio PES (involving numerous neural network fitting parameters) is now replaced by the analytical model potential. Based on the present merged PES, mixed Quantum-Classical (MQC) calculations, which capture quantum effects related to vibrational motion, align with a range of experimental data, including transport properties, vibrational energy transfer between CO and its isotoplogues, as well as rate coefficients for V-V and V-T/R processes. Notably, the original ab initio PES yields V-T/R rate coefficients at low temperatures that are significantly higher than the experimental data due to the artificial contribution of its unphysical long-range potential. In addition to conducting extensive MQC calculations to obtain raw data for V-V and V-T/R rate coefficients, we employ Gaussian process regression to predict processes lacking computed MQC data, thereby completing the considered V-V and V-T/R datasets. These extensive rate coefficient datasets, particularly for V-T/R processes, are unprecedented and reveal the significant role played by V-T/R processes at high temperatures, emphasizing the necessity of incorporating both V-V and V-T/R processes in the applications.
分类号二类/Q1
WOS关键词RATE CONSTANTS ; CO-CO ; TRANSFER PROBABILITIES ; POLYATOMIC GASES ; CROSS-SECTIONS ; RELAXATION ; DIMER ; CONDUCTIVITY ; COLLISIONS ; STATES
资助项目State Key Laboratory of High Temperature Gas Dynamics, Chinese Academy of Scienceshttps://doi.org/10.13039/501100015363[2021KF04] ; State Key Laboratory of High-Temperature Gas Dynamics Open Fund[2022M723233] ; China Postdoctoral Science Foundation[12302391] ; National Natural Science Foundation of China
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:001178229000003
资助机构State Key Laboratory of High Temperature Gas Dynamics, Chinese Academy of Scienceshttps://doi.org/10.13039/501100015363 ; State Key Laboratory of High-Temperature Gas Dynamics Open Fund ; China Postdoctoral Science Foundation ; National Natural Science Foundation of China
其他责任者Sun, Quanhua ; Li, Jun
源URL[http://dspace.imech.ac.cn/handle/311007/94872]  
专题力学研究所_高温气体动力学国家重点实验室
作者单位1.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China
2.Chongqing Univ, Sch Chem & Chem Engn, Chongqing Key Lab Theoret & Computat Chem, Chongqing 401331, Peoples R China;
3.Univ G Annunzio Chieti Pescara, Dipartimento Farm, Via Vestini, I-66100 Chieti, Italy;
4.Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas Dynam, Beijing 100190, Peoples R China;
推荐引用方式
GB/T 7714		 Hong QZ,Storchi, Loriano,Coletti, Cecilia,et al. Quantum-classical rate coefficient datasets of vibrational energy transfer in carbon monoxide based on highly accurate potential energy surface[J]. JOURNAL OF CHEMICAL PHYSICS,2024,160(8):15.
APA 洪启臻,Storchi, Loriano,Coletti, Cecilia,Li, Jia,孙泉华,&Li, Jun.(2024).Quantum-classical rate coefficient datasets of vibrational energy transfer in carbon monoxide based on highly accurate potential energy surface.JOURNAL OF CHEMICAL PHYSICS,160(8),15.
MLA 洪启臻,et al."Quantum-classical rate coefficient datasets of vibrational energy transfer in carbon monoxide based on highly accurate potential energy surface".JOURNAL OF CHEMICAL PHYSICS 160.8(2024):15.

入库方式： OAI收割

来源：力学研究所

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。