Bonding of xenon hydrides

N. Perez-Peralta; R. Juarez; E. Cerpa; F.M. Bickelhaupt; G. Merino

doi:10.1021/jp903266a

Bonding of xenon hydrides

N. Perez-Peralta, R. Juarez, E. Cerpa, F.M. Bickelhaupt, G. Merino

Theoretical Chemistry

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

We have computed the structure and stability of the xenon hydrides HXeY (with Y = F, Cl, Br, I, CCH, CN, NC) using relativistic density functional theory (DFT) at ZORA-BP86/TZ2P level. All model systems HXeY studied here are bound equilibrium structures, but they are also significantly destabilized with respect to Xe and HY. We have analyzed the bonding in HXeY in order to arrive at a simple picture that explains the main trends in stability. © 2009 American Chemical Society.

Original language	English
Pages (from-to)	9700-6
Journal	Journal of Physical Chemistry A
Volume	113
Issue number	35
DOIs	https://doi.org/10.1021/jp903266a
Publication status	Published - 2009

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title = "Bonding of xenon hydrides",

abstract = "We have computed the structure and stability of the xenon hydrides HXeY (with Y = F, Cl, Br, I, CCH, CN, NC) using relativistic density functional theory (DFT) at ZORA-BP86/TZ2P level. All model systems HXeY studied here are bound equilibrium structures, but they are also significantly destabilized with respect to Xe and HY. We have analyzed the bonding in HXeY in order to arrive at a simple picture that explains the main trends in stability. {\textcopyright} 2009 American Chemical Society.",

author = "N. Perez-Peralta and R. Juarez and E. Cerpa and F.M. Bickelhaupt and G. Merino",

year = "2009",

doi = "10.1021/jp903266a",

language = "English",

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journal = "Journal of Physical Chemistry A",

issn = "1089-5639",

publisher = "American Chemical Society",

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T1 - Bonding of xenon hydrides

AU - Perez-Peralta, N.

AU - Juarez, R.

AU - Cerpa, E.

AU - Bickelhaupt, F.M.

AU - Merino, G.

PY - 2009

Y1 - 2009

N2 - We have computed the structure and stability of the xenon hydrides HXeY (with Y = F, Cl, Br, I, CCH, CN, NC) using relativistic density functional theory (DFT) at ZORA-BP86/TZ2P level. All model systems HXeY studied here are bound equilibrium structures, but they are also significantly destabilized with respect to Xe and HY. We have analyzed the bonding in HXeY in order to arrive at a simple picture that explains the main trends in stability. © 2009 American Chemical Society.

AB - We have computed the structure and stability of the xenon hydrides HXeY (with Y = F, Cl, Br, I, CCH, CN, NC) using relativistic density functional theory (DFT) at ZORA-BP86/TZ2P level. All model systems HXeY studied here are bound equilibrium structures, but they are also significantly destabilized with respect to Xe and HY. We have analyzed the bonding in HXeY in order to arrive at a simple picture that explains the main trends in stability. © 2009 American Chemical Society.

U2 - 10.1021/jp903266a

DO - 10.1021/jp903266a

M3 - Article

SN - 1089-5639

VL - 113

SP - 9700

EP - 9706

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 35

ER -

Bonding of xenon hydrides

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