Reaction-path dynamics in redundant internal coordinates

Yao Yuan Chuang; Donald G Truhlar

doi:10.1021/jp9724028

Reaction-path dynamics in redundant internal coordinates

Yao Yuan Chuang, Donald G Truhlar

Chemistry (Twin Cities)

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

129 Scopus citations

Abstract

This paper presents a general method for reaction-path calculations with redundant curvilinear internal coordinates. Following Pulay and Fogarasi, the generalized inverse of the Wilson script G sign matrix is used to remove the redundancy of the curvilinear internal coordinates. An illustrative application to HBr + HCCH → H₂CCHBr is presented, and the results with the new algorithm are compared to calculations with rectilinear coordinates.

Original language	English (US)
Pages (from-to)	242-247
Number of pages	6
Journal	Journal of Physical Chemistry A
Volume	102
Issue number	1
DOIs	https://doi.org/10.1021/jp9724028
State	Published - Jan 1 1998

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10.1021/jp9724028

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title = "Reaction-path dynamics in redundant internal coordinates",

abstract = "This paper presents a general method for reaction-path calculations with redundant curvilinear internal coordinates. Following Pulay and Fogarasi, the generalized inverse of the Wilson script G sign matrix is used to remove the redundancy of the curvilinear internal coordinates. An illustrative application to HBr + HCCH → H2CCHBr is presented, and the results with the new algorithm are compared to calculations with rectilinear coordinates.",

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AB - This paper presents a general method for reaction-path calculations with redundant curvilinear internal coordinates. Following Pulay and Fogarasi, the generalized inverse of the Wilson script G sign matrix is used to remove the redundancy of the curvilinear internal coordinates. An illustrative application to HBr + HCCH → H2CCHBr is presented, and the results with the new algorithm are compared to calculations with rectilinear coordinates.

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Reaction-path dynamics in redundant internal coordinates

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