Quantum-dressed classical mechanics: Theory and application

文献情報

出版日 2002-05-30

DOI 10.1039/B202151J

インパクトファクター 3.676

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要旨

A new method called “quantum dressed” classical mechanics has been formulated for treating problems within molecular dynamics, i.e. inelastic and reactive collisions, photodissociation, molecule–surface dynamics, non-adiabatic transitions etc. The method is based on an expansion of the wavefunction in a time-dependent basis set, the Gauss–Hermite basis set. From here it is possible to construct a discrete variable representation in which the grid points are defined by the Hermite part of the Gauss–Hermite basis set. The formulation introduces a set of grid points which follow the classical trajectory in space. With enough grid points the method approaches the exact quantum mechanical formulation. With just a single grid point in each dimension, we recover classical mechanics. Hence the new method adds a quantum option to ordinary Newtonian mechanics.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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.

Quantum-dressed classical mechanics: Theory and application

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Physical Chemistry Chemical Physics

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