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Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method

หน่วยงาน Nanyang Technological University, Singapore

รายละเอียด

ชื่อเรื่อง : Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method
นักวิจัย : Zhao, Bin , Zhang, Dong-H. , Lee, Soo-Y. , Sun, Zhigang
คำค้น : DRNTU::Science::Physics::Atomic physics
หน่วยงาน : Nanyang Technological University, Singapore
ผู้ร่วมงาน : -
ปีพิมพ์ : 2557
อ้างอิง : Zhao, B., Zhang, D. H., Lee, S. Y., & Sun, Z. (2014). Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method. The Journal of Chemical Physics, 140(16), 164108-. , 0021-9606 , http://hdl.handle.net/10220/19600 , http://dx.doi.org/10.1063/1.4872157
ที่มา : -
ความเชี่ยวชาญ : -
ความสัมพันธ์ : The journal of chemical physics
ขอบเขตของเนื้อหา : -
บทคัดย่อ/คำอธิบาย :

A framework for quantum state-to-state integral and differential cross sections of triatomic reactive scattering using the Multi-Configuration Time-Dependent Hartree (MCTDH) method is introduced, where a modified version of the Heidelberg MCTDH package is applied. Parity of the system is adopted using only non-negative helicity quantum numbers, which reduces the basis set size of the single particle functions in angular degree of freedom almost by half. The initial wave packet is constructed in the space-fixed frame, which can accurately account for the centrifugal potential. By using the reactant-coordinate-based method, the product state-resolved information can be accurately extracted. Test calculations are presented for the H + H2 reactive scattering. This work demonstrates the capability of the MCTDH method for extracting accurate state-to-state integral and differential cross sections. As an efficient scheme for high-dimensional problems, the MCTDH method may be promising for the study of product state-resolved cross sections for polyatomic reactive systems.

บรรณานุกรม :
Zhao, Bin , Zhang, Dong-H. , Lee, Soo-Y. , Sun, Zhigang . (2557). Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method.
    กรุงเทพมหานคร : Nanyang Technological University, Singapore.
Zhao, Bin , Zhang, Dong-H. , Lee, Soo-Y. , Sun, Zhigang . 2557. "Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method".
    กรุงเทพมหานคร : Nanyang Technological University, Singapore.
Zhao, Bin , Zhang, Dong-H. , Lee, Soo-Y. , Sun, Zhigang . "Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method."
    กรุงเทพมหานคร : Nanyang Technological University, Singapore, 2557. Print.
Zhao, Bin , Zhang, Dong-H. , Lee, Soo-Y. , Sun, Zhigang . Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method. กรุงเทพมหานคร : Nanyang Technological University, Singapore; 2557.