Topography of potential-energy surfaces for Van der Waals complexes

Paul L A Popelier; Anthony J. Stone; David J. Wales

doi:10.1039/FD9949700243

Topography of potential-energy surfaces for Van der Waals complexes

Paul L A Popelier
, Anthony J. Stone
, David J. Wales

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

Abstract

The recently developed program ORIENT 3 is applied to several complexes including acetonitrile dimer, benzene-water, benzene-ammonia and chlorine dimer. We employ distributed multipole analysis in conjunction with the eigenvector-following optimization technique to calculate minima, saddle points and rearrangement pathways. The potential-energy surface of the chlorine dimer is investigated as an example of anisotropic repulsion.

Original language	English
Pages (from-to)	243-264
Number of pages	21
Journal	Faraday Discussions
Volume	97
DOIs	https://doi.org/10.1039/FD9949700243
Publication status	Published - 1994

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@article{efbd5d862c7d4965bec3f76159b99c51,

title = "Topography of potential-energy surfaces for Van der Waals complexes",

abstract = "The recently developed program ORIENT 3 is applied to several complexes including acetonitrile dimer, benzene-water, benzene-ammonia and chlorine dimer. We employ distributed multipole analysis in conjunction with the eigenvector-following optimization technique to calculate minima, saddle points and rearrangement pathways. The potential-energy surface of the chlorine dimer is investigated as an example of anisotropic repulsion.",

author = "Popelier, \{Paul L A\} and Stone, \{Anthony J.\} and Wales, \{David J.\}",

note = "Times Cited: 36 Meeting on Structure and Dynamics of Van der Waal Complexes Apr 06-08, 1994 Univ durham, durham, england",

year = "1994",

doi = "10.1039/FD9949700243",

language = "English",

volume = "97",

pages = "243--264",

journal = "Faraday Discussions",

issn = "1359-6640",

publisher = "Royal Society of Chemistry",

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T1 - Topography of potential-energy surfaces for Van der Waals complexes

AU - Popelier, Paul L A

AU - Stone, Anthony J.

AU - Wales, David J.

N1 - Times Cited: 36 Meeting on Structure and Dynamics of Van der Waal Complexes Apr 06-08, 1994 Univ durham, durham, england

PY - 1994

Y1 - 1994

N2 - The recently developed program ORIENT 3 is applied to several complexes including acetonitrile dimer, benzene-water, benzene-ammonia and chlorine dimer. We employ distributed multipole analysis in conjunction with the eigenvector-following optimization technique to calculate minima, saddle points and rearrangement pathways. The potential-energy surface of the chlorine dimer is investigated as an example of anisotropic repulsion.

AB - The recently developed program ORIENT 3 is applied to several complexes including acetonitrile dimer, benzene-water, benzene-ammonia and chlorine dimer. We employ distributed multipole analysis in conjunction with the eigenvector-following optimization technique to calculate minima, saddle points and rearrangement pathways. The potential-energy surface of the chlorine dimer is investigated as an example of anisotropic repulsion.

U2 - 10.1039/FD9949700243

DO - 10.1039/FD9949700243

M3 - Article

SN - 1359-6640

VL - 97

SP - 243

EP - 264

JO - Faraday Discussions

JF - Faraday Discussions

ER -

Topography of potential-energy surfaces for Van der Waals complexes

Abstract

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