Quantum mechanical reactive scattering by a multiconfigurational time-dependent self-consistent field (MCTDSCF) approach

Audrey Dell Hammerich; Ronnie Kosloff; Mark A Ratner

doi:10.1016/0009-2614(90)80057-K

Quantum mechanical reactive scattering by a multiconfigurational time-dependent self-consistent field (MCTDSCF) approach

Audrey Dell Hammerich, Ronnie Kosloff, Mark A Ratner

Northwestern University

Research output: Contribution to journal › Article › peer-review

67 Citations (Scopus)

Abstract

The major obstacle to the description of systems containing a large number of degrees of freedom is the exponential increase of computational time and effort with dimensionality. A strategy is presented to overcome this obstacle as well as the shortcoming of the omission of correlations, while still maintaining the simplicity and strengths of a mean-field description, based upon identifying the crucial dynamical correlations and incorporating them with multiconfigurations. The collinear reactive scattering of H + H₂ illustrates the techniques involved and their adaptability, flexibility, and breadth of applicability. MCTDSCF simulations, constructed from time-dependent variational principles, are compared with the numerically exact solution of the Schrödinger equation; agreement is found.

Original language	English
Pages (from-to)	97-108
Number of pages	12
Journal	Chemical Physics Letters
Volume	171
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(90)80057-K
Publication status	Published - Jul 27 1990

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Spectroscopy
Condensed Matter Physics
Atomic and Molecular Physics, and Optics
Surfaces and Interfaces

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