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Theoretical Study of the Ti-Cl Bond Cleavage Reaction in TiCl4
D Nurkowski
,
AW Jasper
,
J Akroyd
,
M Kraft
Nov 24, 2017
In this work the kinetics of the TiCl4 <=> TiCl3 + Cl reaction is studied theoretically. A variable-reaction coordinate transition-state theory (VRC-TST) is used to calculate the high-pressure limit rate coefficients. The...
ab initio
master equation
rate constant
TiCl4
VRC-TST
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