Thermal rate coefficients calculation for the H+ + LiH reaction

Abstract

AbstractTransition State Theory, with Wigner tunneling correction, was employed to determine the thermal rate coefficients for the first excited state of the H+ + LiH reaction using the potential energy surface calculated and fitted by Martinazzo et al. [Martinazzo et al., J Chem Phys 2003, 119, 11241]. The calculated thermal rate coefficients, in the temperature range of 500–1,000 K, are near to the value of 10−9 cm3 s−1 and tend to a constant value (10−8 cm3 s−1) at lower temperatures (200 K). These results support the recent investigation of Bulut et al. that showed the TRC to be nearly independent of temperature. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010