Molecular potential-energy surfaces for chemical reaction dynamics

Michael A. Collins

doi:10.1007/s00214-002-0383-5

Molecular potential-energy surfaces for chemical reaction dynamics

Michael A. Collins^*

^*Corresponding author for this work

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

366 Citations (Scopus)

Abstract

This paper reviews the construction of molecular potential-energy surfaces by an interpolation method which has been developed over the last several years. The method uses ab initio quantum chemistry calculations of the molecular electronic energy in an automated procedure to construct global potential-energy surfaces which can be used to simulate chemical reactions with either classical or quantum dynamics. The methodology is explained and several applications are presented to illustrate the approach.

Original language	English
Pages (from-to)	313-324
Number of pages	12
Journal	Theoretical Chemistry Accounts
Volume	108
Issue number	6
DOIs	https://doi.org/10.1007/s00214-002-0383-5
Publication status	Published - 1 Dec 2002

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title = "Molecular potential-energy surfaces for chemical reaction dynamics",

abstract = "This paper reviews the construction of molecular potential-energy surfaces by an interpolation method which has been developed over the last several years. The method uses ab initio quantum chemistry calculations of the molecular electronic energy in an automated procedure to construct global potential-energy surfaces which can be used to simulate chemical reactions with either classical or quantum dynamics. The methodology is explained and several applications are presented to illustrate the approach.",

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N2 - This paper reviews the construction of molecular potential-energy surfaces by an interpolation method which has been developed over the last several years. The method uses ab initio quantum chemistry calculations of the molecular electronic energy in an automated procedure to construct global potential-energy surfaces which can be used to simulate chemical reactions with either classical or quantum dynamics. The methodology is explained and several applications are presented to illustrate the approach.

AB - This paper reviews the construction of molecular potential-energy surfaces by an interpolation method which has been developed over the last several years. The method uses ab initio quantum chemistry calculations of the molecular electronic energy in an automated procedure to construct global potential-energy surfaces which can be used to simulate chemical reactions with either classical or quantum dynamics. The methodology is explained and several applications are presented to illustrate the approach.

KW - Chemical dynamics

KW - Energy surfaces

KW - Molecular potential

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DO - 10.1007/s00214-002-0383-5

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EP - 324

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

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Molecular potential-energy surfaces for chemical reaction dynamics

Abstract

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