Application of interpolated potential energy surfaces to quantum reactive scattering

Michael A. Collins; Dong H. Zhang

doi:10.1063/1.480344

Application of interpolated potential energy surfaces to quantum reactive scattering

Michael A. Collins, Dong H. Zhang

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

80 Citations (Scopus)

Abstract

The accuracy of an interpolation approach to molecular potential energy surfaces for quantum reactive scattering is demonstrated by comparison of the quantum reaction probability for a model surface and its interpolated approximation. Effective convergence of an ab initio surface with the size of the interpolation data set is demonstrated for the reaction BeH+H₂ → BeH₂+H.

Original language	English
Pages (from-to)	9924-9931
Number of pages	8
Journal	Journal of Chemical Physics
Volume	111
Issue number	22
DOIs	https://doi.org/10.1063/1.480344
Publication status	Published - 8 Dec 1999

Access to Document

10.1063/1.480344

Cite this

@article{975a146b2c75482da8e99c523a6a4295,

title = "Application of interpolated potential energy surfaces to quantum reactive scattering",

abstract = "The accuracy of an interpolation approach to molecular potential energy surfaces for quantum reactive scattering is demonstrated by comparison of the quantum reaction probability for a model surface and its interpolated approximation. Effective convergence of an ab initio surface with the size of the interpolation data set is demonstrated for the reaction BeH+H2 → BeH2+H.",

author = "Collins, \{Michael A.\} and Zhang, \{Dong H.\}",

year = "1999",

month = dec,

day = "8",

doi = "10.1063/1.480344",

language = "English",

volume = "111",

pages = "9924--9931",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "22",

}

TY - JOUR

T1 - Application of interpolated potential energy surfaces to quantum reactive scattering

AU - Collins, Michael A.

AU - Zhang, Dong H.

PY - 1999/12/8

Y1 - 1999/12/8

N2 - The accuracy of an interpolation approach to molecular potential energy surfaces for quantum reactive scattering is demonstrated by comparison of the quantum reaction probability for a model surface and its interpolated approximation. Effective convergence of an ab initio surface with the size of the interpolation data set is demonstrated for the reaction BeH+H2 → BeH2+H.

AB - The accuracy of an interpolation approach to molecular potential energy surfaces for quantum reactive scattering is demonstrated by comparison of the quantum reaction probability for a model surface and its interpolated approximation. Effective convergence of an ab initio surface with the size of the interpolation data set is demonstrated for the reaction BeH+H2 → BeH2+H.

UR - https://www.scopus.com/pages/publications/0000125578

U2 - 10.1063/1.480344

DO - 10.1063/1.480344

M3 - Article

SN - 0021-9606

VL - 111

SP - 9924

EP - 9931

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 22

ER -

Application of interpolated potential energy surfaces to quantum reactive scattering

Abstract

Access to Document

Other files and links

Fingerprint

Cite this