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Thermal rate coefficients calculation for the H + + LiH reaction
Author(s) -
Da Cunha Wiliam Ferreira,
Barreto Patricia R. P.,
Silva Geraldo Magela E,
Martins João B. L.,
Gargano Ricardo
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22549
Subject(s) - excited state , chemistry , atomic physics , quantum tunnelling , reaction rate constant , transition state theory , thermal , potential energy surface , atmospheric temperature range , range (aeronautics) , thermodynamics , analytical chemistry (journal) , physics , quantum mechanics , molecule , kinetics , materials science , composite material , organic chemistry , chromatography
Transition 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 cm 3 s −1 and tend to a constant value (10 −8 cm 3 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
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