Quenching methods for chemical reaction dynamics within mixed quantum/classical approximation

Literature Information

Publication Date 2000-06-19
DOI 10.1039/B002326O
Impact Factor 3.676
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Abstract

We have derived the quenching methods, which were obtained previously based on physical intuitions (L. Wang and D. C. Clary, Chem. Phys. Lett., 1996, 262, 284; L. Wang, J. Chem. Phys., 1998, 108, 7538) from the time dependent Schrödinger equation using the quantum/classical multi-configuration time dependent self-consistent field (Q/C MCTDSCF) approximation. A theoretical ground for the quenching methods is therefore established through the present derivation. The present derivation shows that the quenching methods are just the Q/C MCTDSCF treatments. Moreover, implementations of the methods are given in detail. The relationships between the quenching methods and other relevant quantum/classical and quantum/semiclassical theories are also discussed.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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