过渡态理论
电流(流体)
统计物理学
化学
国家(计算机科学)
相变
理论物理学
量子力学
物理
热力学
计算机科学
算法
反应速率常数
动力学
作者
Donald G. Truhlar,Bruce C. Garrett,Stephen J. Klippenstein
摘要
We present an overview of the current status of transition-state theory and its generalizations. We emphasize (i) recent improvements in available methodology for calculations on complex systems, including the interface with electronic structure theory, (ii) progress in the theory and application of transition-state theory to condensed-phase reactions, and (iii) insight into the relation of transition-state theory to accurate quantum dynamics and tests of its accuracy via comparisons with both experimental and other theoretical dynamical approximations.
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