| Issue |
EPL
Volume 77, Number 2, January 2007
|
|
|---|---|---|
| Article Number | 23001 | |
| Number of page(s) | 6 | |
| Section | Atomic, Molecular and Optical Physics | |
| DOI | https://doi.org/10.1209/0295-5075/77/23001 | |
| Published online | 23 January 2007 | |
Studies on the thermodynamic and kinetic properties of the insertion reactions for 
(
) with polar molecule hydrogen chloride at 
–
School of Chemistry and Materials Science, Ludong University - Yantai 264025, PRC
Corresponding author: yinping426@163.com
Received:
25
July
2007
Accepted:
17
November
2006
The insertion reactions of 
(
) with polar molecule hydrogen chloride have been investigated at the B3LYP/6-311+G(
) level, which have
three-membered ring transition states (TSs). Moreover, the general statistical thermodynamics and Eyring transition state theory with Wigner
correction were used to study the thermodynamic and kinetic properties of
these reaction channels within the temperature range 200
1000 K. It is concluded that with the rise of the temperature, the
reaction equilibrium constant K decreases sharply, while the reaction rate
constant k increases slowly for all these insertion reactions. And the
reaction channel, in which 
, has both thermodynamic and kinetic
advantages comparing with other concerned reactions, especially at low temperature.
PACS: 31.15.Ew – Density-functional theory / 82.20.-w – Chemical kinetics and dynamics / 82.60.-s – Chemical thermodynamics
© Europhysics Letters Association, 2007
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