基于实时路径积分的双分子化学反应动力学计算方法

doi:10.12066/j.issn.1007-2861.2312

Abstract

Abstract:

The determination of reaction rate coefficients and kinetic isotope effects (KIE) and measurement of cross-section are indispensable to the study of combustion, atmospheric, and interstellar chemical kinetics and dynamics. However, these parameters cannot be accurately and efficiently calculated by common theoretical methods such as quantum scattering, transition state theory (TST), and quasi-classical trajectory. In recent years, the ring-polymer molecular dynamics (RPMD) theory has been successfully applied for the investigation of gas-phase bimolecular reaction dynamics. Driven by modern advances, RPMD can also be implemented in many new applications. This work will review the present challenges of and recent advances in RPMD.

Key words: path integral, rate coefficient, reaction cross-section, semiclassical

CLC Number:

O643.11

LI Yongle, FAN Wenbin, REN Wei. Dynamic calculation method of bimolecular chemical reaction based on real-time path integral[J]. Journal of Shanghai University（Natural Science Edition）, 2022, 28(5): 896-907.

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References 63

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Dynamic calculation method of bimolecular chemical reaction based on real-time path integral

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