%0 Journal Article
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%X 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 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.
%8 Set.
%N 11
%T Thermal rate coefficients calculation for the H            + LiH reaction
%@electronicmailaddress patricia@plasma.inpe.br
%@secondarytype PRE PI
%K abstração bimolecular, estrutura eletrônica, gaussian03, superfície de energia potencial, teoria das estruturas de transição, taxas de reação.
%@archivingpolicy denypublisher denyfinaldraft
%@usergroup administrator
%@usergroup lattes
%@usergroup lise@dpi.inpe.br
%@usergroup marciana
%@group
%@group LAP-CTE-INPE-MCT-BR
%@e-mailaddress patricia@plasma.inpe.br
%3 22549_ftp.pdf
%@secondarykey INPE--PRE/
%@secondarymark B3_ASTRONOMIA_/_FÍSICA B3_BIOTECNOLOGIA B2_CIÊNCIAS_BIOLÓGICAS_I B2_CIÊNCIAS_BIOLÓGICAS_II B3_CIÊNCIAS_BIOLÓGICAS_III B1_ENGENHARIAS_II A2_ENGENHARIAS_III C_ENSINO_DE_CIÊNCIAS_E_MATEMATICA B2_FARMÁCIA A2_INTERDISCIPLINAR B3_MATEMÁTICA_/_PROBABILIDADE_E_ESTATÍSTICA B1_MATERIAIS B1_MEDICINA_I B1_MEDICINA_II B3_QUÍMICA
%F lattes: 7805175643211598 2 DaCunhaBarSilMarGar:2010:ThRaCo
%U http://www3.interscience.wiley.com/journal/123318604/abstract?CRETRY=1&SRETRY=0
%@issn 0020-7608
%2 dpi.inpe.br/plutao@80/2010/06.25.15.12.03
%@affiliation Institute of Physics, University of Brasília, CP04455, Brasilia, DF, CEP 70919-970, Brazil
%@affiliation Instituto Nacional de Pesquisas Espaciais (INPE)
%@affiliation Institute of Physics, University of Brasília, CP04455, Brasilia, DF, CEP 70919-970, Brazil
%@affiliation Institute of Chemistry, University of Brasilia, CP 4478, Brasília, DF, CEP 70904-970, Brazil
%@affiliation Institute of Physics, University of Brasília, CP04455, Brasilia, DF, CEP 70919-970, Brazil
%B International Journal of Quantum Chemistry
%@versiontype publisher
%P 2024-2028
%4 dpi.inpe.br/plutao@80/2010/06.25.15.12
%@documentstage not transferred
%D 2010
%V 110
%@doi 10.1002/qua.22549
%O Proceedings of the XV Brazilian Symposium of Theoretical Chemistry
%A Cunha, Wiliam Ferreira da,
%A Barreto, Patrícia Regina Pereira,
%A Silva, Geraldo Magela E,
%A Martins, João B. L.,
%A Gargano, Ricardo,
%@dissemination WEBSCI; PORTALCAPES; COMPENDEX.
%@area FISPLASMA