Efficient Triatomic State-to-state Reactive Scattering Calculation by Wavepacket Method
文献类型：会议论文
| 作者 | Sun ZG(孙志刚) ; Guo H(郭华) ; Zhang DH(张东辉) |
| 出版日期 | 2011 |
| 会议名称 | xi wprkshop on quantum reactive scattering |
| 会议日期 | 2011-7-17 |
| 会议地点 | santa fe |
| 页码 | 31-0 |
| 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 |
| 中文摘要 | 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. |
| 合作状况 | 特邀报告 |
| 会议主办者 | 美国新墨西哥大学 |
| 会议录 | xi wprkshop on quantum reactive scattering
 |
| 会议录出版者 | 待补充 |
| 学科主题 | 物理化学 |
| 会议录出版地 | 待补充 |
| 源URL | [http://159.226.238.44/handle/321008/115956]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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]. 见:xi wprkshop on quantum reactive scattering. santa fe. 2011-7-17. |
入库方式： OAI收割
来源：大连化学物理研究所
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