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学科主题: 物理化学
题名: Efficient Triatomic State-to-state Reactive Scattering Calculation by Wavepacket Method
作者: 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
出版日期: 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
通讯作者: 孙志刚
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
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.
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.
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/115956
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Sun ZG,Guo H,Zhang DH. Efficient Triatomic State-to-state Reactive Scattering Calculation by Wavepacket Method[C]. 见:XI Wprkshop on Quantum Reactive Scattering. SANTA FE. 2011-7-17.
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