A time-dependent density-functional approach to nonadiabatic electron-nucleus dynamics: formulation and photochemical application

Literature Information

Publication Date 2009-03-26
DOI 10.1039/B901144G
Impact Factor 3.676
Authors

Hirotoshi Hirai, Osamu Sugino


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Abstract

To study nonadiabatic dynamics of the electrons and nuclei, the quantum chemical wavefunction methods have often been invoked to compute the nonadiabatic couplings (NACs), but time-dependent density functional theory (TD-DFT) can provide a formally exact alternative approach when the ground and one excited electronic states are concerned. Based on the density response scheme to compute the NAC vectors [J. Chem. Phys., 2007, 127, 064103], herein presented are a full quantum wave packet and a semi-classical surface hopping approach to the nonadiabatic chemical reactions for the electronically ground and excited states. The adiabatic local density approximation (ALDA) was used here but, contrary to previous simulations based on DFT or TD-DFT, no further approximations were made for the electrons. With those approaches we could successfully describe the photochemical syn–antiisomerization dynamics of a formaldimine molecule (CH2NH) and investigate the dissipation effects with use of a Langevin dynamics scheme. These simulations demonstrated an important role played by the dissipation and suggested that accurately modeling the dissipation is the next step towards a truly ab initio prediction.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 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.

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