Thermal Rate Coefficients Calculation for the H+ + LiH Reaction

被引：2

作者：

Da Cunha, Wiliam Ferreira ^{[1
]}

Barreto, Patricia R. P. ^{[2
]}

Magela E Silva, Geraldo ^{[1
]}

Martins, Joao B. L. ^{[3
]}

Gargano, Ricardo ^{[1
]}

机构：

[1] Univ Brasilia, Inst Phys, BR-70919970 Brasilia, DF, Brazil

[2] INPE, BR-12247970 Sao Jose Dos Campos, SP, Brazil

[3] Univ Brasilia, Inst Chem, BR-70904970 Brasilia, DF, Brazil

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2010年 / 110卷 / 11期

关键词：

transition state theory; H+ + LiH potential energy surface; complex mechanism; thermal rate coefficients; GAS-PHASE REACTION; EARLY UNIVERSE; LITHIUM CHEMISTRY; RATE CONSTANTS; WAVE-PACKET; DEUTERIUM;

D O I：

10.1002/qua.22549

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110: 2024-2028, 2010

引用

页码：2024 / 2028

页数：5

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