The Potential Energy Surface of Xenon Dichloride

Nancy A. Richardson; Michael B Hall

doi:10.1021/j100144a009

The Potential Energy Surface of Xenon Dichloride

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

Abstract

Multireference configuration-interaction calculations with the Davidson size-consistency correction are used to calculate the potential energy surface of XeCl2. The van der Waals complex is found to be the most stable species. The linear XeCl2 molecule is bound by 8.0 kcal/mol relative to the dissociated atoms, but is at least 38 kcal/mol less stable than the van der Waals complex. In addition, no stable triangular intermediate is found to exist at this level of calculation.

Original language	American English
Journal	The Journal of Physical Chemistry
Volume	97
DOIs	https://doi.org/10.1021/j100144a009
State	Published - Oct 1993

Disciplines

Physical Sciences and Mathematics
Chemistry

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10.1021/j100144a009License: Unspecified

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title = "The Potential Energy Surface of Xenon Dichloride",

abstract = " Multireference configuration-interaction calculations with the Davidson size-consistency correction are used to calculate the potential energy surface of XeCl2. The van der Waals complex is found to be the most stable species. The linear XeCl2 molecule is bound by 8.0 kcal/mol relative to the dissociated atoms, but is at least 38 kcal/mol less stable than the van der Waals complex. In addition, no stable triangular intermediate is found to exist at this level of calculation.",

author = "Richardson, {Nancy A.} and Hall, {Michael B}",

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N2 - Multireference configuration-interaction calculations with the Davidson size-consistency correction are used to calculate the potential energy surface of XeCl2. The van der Waals complex is found to be the most stable species. The linear XeCl2 molecule is bound by 8.0 kcal/mol relative to the dissociated atoms, but is at least 38 kcal/mol less stable than the van der Waals complex. In addition, no stable triangular intermediate is found to exist at this level of calculation.

AB - Multireference configuration-interaction calculations with the Davidson size-consistency correction are used to calculate the potential energy surface of XeCl2. The van der Waals complex is found to be the most stable species. The linear XeCl2 molecule is bound by 8.0 kcal/mol relative to the dissociated atoms, but is at least 38 kcal/mol less stable than the van der Waals complex. In addition, no stable triangular intermediate is found to exist at this level of calculation.

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M3 - Article

VL - 97

JO - The Journal of Physical Chemistry

JF - The Journal of Physical Chemistry

ER -

The Potential Energy Surface of Xenon Dichloride

Abstract

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