Volume 77, Number 2, January 2007
Article Number 23001
Number of page(s) 6
Section Atomic, Molecular and Optical Physics
Published online 23 January 2007
EPL, 77 (2007) 23001
DOI: 10.1209/0295-5075/77/23001

Studies on the thermodynamic and kinetic properties of the insertion reactions for $\chem{^{1} XAl}$ ( $\chem{X = H, Na, F, Cl, SH}$) with polar molecule hydrogen chloride at $\mth{200}$- $\mth{1000\,K}$

Ping Yin, Yucai Hu, Lingyan Kong, Pijian Zhang, Qinghua Tang, Lin Sun and Xiaohui Xu

School of Chemistry and Materials Science, Ludong University - Yantai 264025, PRC

received 25 July 2007; accepted in final form 17 November 2006; published January 2007
published online 23 January 2007

The insertion reactions of $^{1}{\rm XAl}$ ( ${\rm X}={\rm H}, {\rm Na}, {\rm F}, {\rm Cl}, {\rm SH}$) with polar molecule hydrogen chloride have been investigated at the B3LYP/6-311+G(d, p) 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$\hbox{--} $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 ${\rm X}={\rm Na}$, has both thermodynamic and kinetic advantages comparing with other concerned reactions, especially at low temperature.

31.15.Ew - Density-functional theory .
82.20.-w - Chemical kinetics and dynamics .
82.60.-s - Chemical thermodynamics .

© Europhysics Letters Association 2007