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

共 20 条

[1] A quantum chemical and classical transition state theory explanation of negative activation energies in OH addition to substituted ethenes [J].

Alvarez-Idaboy, JR ;

Mora-Diez, N ;

Vivier-Bunge, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (15) :3715-3720

[2]

[Anonymous], 1972, Statistical Mechanics

[3]

[Anonymous], 1985, THEORY CHEM REACTION

[4] Theoretical study of the reactions BF3+BX, where X = H or N [J].

Barreto, PRP ;

Vilela, AFA ;

Gargano, R .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2005, 103 (05) :685-694

[5] A simple program to determine the reaction rate and thermodynamic properties of reacting system [J].

Barreto, PRP ;

Vilela, AFA ;

Gargano, R .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2003, 639 :167-176

[6] The gas-phase lithium chemistry in the early universe: elementary processes, interaction forces and quantum dynamics [J].

Bodo, E ;

Gianturco, FA ;

Martinazzo, R .

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 2003, 384 (03) :85-119

[7] Real wave packet and quasiclassical trajectory studies of the H++LiHreaction [J].

Bulut, N. ;

Castillo, J. F. ;

Aoiz, F. J. ;

Banares, L. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (06) :821-827

[8] Glycolaldehyde plus OH gas phase reaction:: A quantum chemistry ÷ CVT/SCT approach [J].

Galano, A ;

Alvarez-Idaboy, JR ;

Ruiz-Santoy, ME ;

Vivier-Bunge, A .

JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (01) :169-180

[9]

Galli D, 1998, ASTRON ASTROPHYS, V335, P403

[10] Quantum wave packet calculation of reaction probabilities, cross sections, and rate constants for H++LiH → Li+H2+ reaction [J].

Goegtas, Fahrettin .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2006, 106 (09) :1979-1985

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