TY - JOUR
T1 - Predicted stability of the organo-xenon compound HXeCCH above the cryogenic range
AU - Tsivion, Ehud
AU - Zilberg, Shmuel
AU - Benny Gerber, R.
N1 - Funding Information:
We wish to thank Dr. Dan Grinstein and Dr. Shmuel Welner for their helpful discussions and guidance. This work was supported by INTAS Project Ref. No. 05-1000008-8017.
PY - 2008/7/20
Y1 - 2008/7/20
N2 - The kinetic stability of the HXeCCH molecule, a chemically bound compound made of Xe and acetylene was studied by multi-reference ab-initio methods. The decomposition paths, transition states and the rates of dissociation as a function of temperature, for the dominant dissociation reactions were calculated. The HXeCCH molecule is found to be protected by an energy barrier of 0.96 eV. Utilizing transition state theory, HXeCCH is predicted to have a half-life of 3 h at 0 °C and to be indefinitely stable under -20 °C. The results are very encouraging in the search for noble-gas hydrocarbons with room temperature stability.
AB - The kinetic stability of the HXeCCH molecule, a chemically bound compound made of Xe and acetylene was studied by multi-reference ab-initio methods. The decomposition paths, transition states and the rates of dissociation as a function of temperature, for the dominant dissociation reactions were calculated. The HXeCCH molecule is found to be protected by an energy barrier of 0.96 eV. Utilizing transition state theory, HXeCCH is predicted to have a half-life of 3 h at 0 °C and to be indefinitely stable under -20 °C. The results are very encouraging in the search for noble-gas hydrocarbons with room temperature stability.
UR - http://www.scopus.com/inward/record.url?scp=46849097561&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2008.05.032
DO - 10.1016/j.cplett.2008.05.032
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AN - SCOPUS:46849097561
SN - 0009-2614
VL - 460
SP - 23
EP - 26
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -