Computational methods of quantum reaction dynamics

• In this article, I review some of the best available quantum dynamical approaches for studying bimolecular chemical reactions. Calculating the thermal rate constant is central in theoretical chemistry and there is a focus on this. I begin by motivating the need for quantum dynamics before giving a general overview. Thereafter, I give expressions for calculating thermal rate constants. This is followed by a brief description of time-independent scattering calculations. Next comes a longer section on time-dependent approaches including the time-dependent wave packet approach, the multiconfigurational time-dependent Hartree approach and ring polymer molecular dynamics. Finally, I make some concluding remarks. © 2014 Wiley Periodicals, Inc.

Ämnesord

NATURVETENSKAP  -- Matematik (hsv//swe)

NATURAL SCIENCES  -- Mathematics (hsv//eng)

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

chemical reaction

discrete variable representation

Feynman path integral

iterative diagonalization

MCTDH

Quantum dynamics

reaction cross-section

ring polymer

RPMD

spectral transform

thermal rate constant

wave packet

Chemical reactions

Dynamics

Molecular dynamics

Quantum theory

Reaction kinetics

Wave packets

Diagonalizations

Feynman path integrals

Ring polymers

Rate constants

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