DICP OpenIR
学科主题物理化学
Efficient Triatomic State-to-state Reactive Scattering Calculation by Wavepacket Method
Sun ZG(孙志刚); Guo H(郭华); Zhang DH(张东辉)
会议文集XI Wprkshop on Quantum Reactive Scattering
会议名称XI Wprkshop on Quantum Reactive Scattering
会议日期2011-7-17
2011
会议地点SANTA FE
其他题名基于波包法的三原子分子态态反应散射计算
页码31-0
出版者待补充
出版地待补充
合作性质特邀报告
部门归属1102
主办者美国新墨西哥大学
英文摘要In this report, new development on efficient state-to-state (SS) triatomic reactive scattering using quantum wavepaket method in our group will be introduced. The SS triatomic reactive scattering now can be done only using reactant Jacobi coordinate for both product channels with single wavepacket propagation efficiently on L-shape grid points[1,2,3]. Efficient higher-order split operator methods are put forward for a SS triatomic reactive scattering calculation[4]. Symmetry of spherical functions is adopted to speed up the numerical efficiency, in the case where the diatomic reactant has no symmetry[5]. Besides these three aspects, the similarity theorem of Fourier transform is introduced to save the computational time on time-energy transformation in a wavepacket calculation and on coordiante transformation in a reactant-product decou pling calcualtion[6]. With the above techniques, we expect that many triatomic reactive scattering involved deep potential well can be calcualted efficiently at the SS level now.; In this report, new development on efficient state-to-state (SS) triatomic reactive scattering using quantum wavepaket method in our group will be introduced. The SS triatomic reactive scattering now can be done only using reactant Jacobi coordinate for both product channels with single wavepacket propagation efficiently on L-shape grid points[1,2,3]. Efficient higher-order split operator methods are put forward for a SS triatomic reactive scattering calculation[4]. Symmetry of spherical functions is adopted to speed up the numerical efficiency, in the case where the diatomic reactant has no symmetry[5]. Besides these three aspects, the similarity theorem of Fourier transform is introduced to save the computational time on time-energy transformation in a wavepacket calculation and on coordiante transformation in a reactant-product decou pling calcualtion[6]. With the above techniques, we expect that many triatomic reactive scattering involved deep potential well can be calcualted efficiently at the SS level now.
文献类型会议论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/115956
专题中国科学院大连化学物理研究所
通讯作者Sun ZG(孙志刚)
推荐引用方式
GB/T 7714
Sun ZG,Guo H,Zhang DH. Efficient Triatomic State-to-state Reactive Scattering Calculation by Wavepacket Method[C]. 待补充:待补充,2011:31-0.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[孙志刚]的文章
[郭华]的文章
[张东辉]的文章
百度学术
百度学术中相似的文章
[孙志刚]的文章
[郭华]的文章
[张东辉]的文章
必应学术
必应学术中相似的文章
[孙志刚]的文章
[郭华]的文章
[张东辉]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

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。