Theoretical study on mechanism and kinetics for reaction of LiD with H2O

被引：0

作者：

Luo, Zhong-Hui ^{[1
]}

He, Bin ^{[1
]}

Niu, Li-Bo ^{[1
,2
]}

Yin, Wu-Lin ^{[1
]}

机构：

[1] The Second Artillery Engineering University, Xi'an 710025, China

[2] The Second Institute of the Second Artillery Equipment Academy, Beijing 100085, China

来源：

Yuanzineng Kexue Jishu/Atomic Energy Science and Technology | 2010年 / 44卷 / SUPPL. 1期

关键词：

D O I：

暂无

中图分类号：

O6 [化学]; TQ03 [化学反应过程]; TQ02 [化工过程（物理过程及物理化学过程）];

学科分类号：

0703 ; 081701 ; 081704 ;

摘要：

The reaction of LiD with H2O was investigated by disturbation theory at the MP2/6-311G(d) level. Two channels were identified: LiD+H2O→LiOH+HD (R1); LiD+H2O→LiOD+H2 (R2). The energy barriers are 9.31 and 195.08 kJ/mol, the rate constants are 1.88×1010 and 3.74×10-26 (mol·dm-3)-1·s-1 for R1 and R2, respectively.

引用

页码：80 / 84

共 50 条

[41] Theoretical estimation of the activation energy for the reaction HO· + H2O -&gt H2O + ·OH: importance of tunneling
Hand, Michael R.
Rodriquez, Christopher F.
Williams, Ian H.
Balint-Kurti, Gabriel G.
Journal of Physical Chemistry B, 1998, 102 (29): : 5958 - 5966
[42] Kinetics study of the OH plus alkene→H2O plus alkenyl reaction class
Huynh, Lam K.
Barriger, Kyle
Violi, Angela
JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (07): : 1436 - 1444
[43] The Reaction of 2-Chloroquinoxaline with Piperidine in DMSO–H2O and DMF–H2O Mixtures: Kinetics and Solvent Effects
Magda F. Fathalla
Yasser R. Elmarassi
Omasaad F. Omer
Ezzat A. Hamed
Journal of Solution Chemistry, 2019, 48 : 1287 - 1308
[44] Hydration of zinc ions:: theoretical study of [Zn(H2O)4](H2O)82+ and [Zn(H2O)6](H2O)62+
Díaz, N
Suárez, D
Merz, KM
CHEMICAL PHYSICS LETTERS, 2000, 326 (3-4) : 288 - 292
[45] Influence of H2O and CO2 in Air on the Combustion of Ethylene (II) -Reaction Mechanism and Kinetics Simulation
Shao Ju-Xiang
Tan Ning-Xin
Liu Wei-Xiong
Li Xiang-Yuan
ACTA PHYSICO-CHIMICA SINICA, 2010, 26 (02) : 270 - 276
[46] THEORETICAL-STUDY OF THE (H2O)6 CLUSTER
TSAI, CJ
JORDAN, KD
CHEMICAL PHYSICS LETTERS, 1993, 213 (1-2) : 181 - 188
[47] H2O ON LIN CLUSTERS - THEORETICAL-STUDY
SCHULTZ, JA
MCLEAN, W
PEDERSEN, L
JARNAGIN, RC
CHEMICAL PHYSICS LETTERS, 1979, 64 (02) : 230 - 233
[48] The complex of HF2- and H2O:: A theoretical study
Li, GP
Reinhart, B
Hamilton, IP
JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (13): : 5883 - 5890
[49] A Density Functional Investigation of the Reaction Mechanism of H2O + HCNO
Mu, Dan
Kong, Wei-Xin
Wang, Song
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2011, 111 (01) : 165 - 173
[50] Kinetics and mechanism of the [RuIII(edta)(H2O)]--mediated oxidation of cysteine by H2O2
Chatterjee, Debabrata
Ember, Erika
Pal, Ujjwal
Ghosh, Sarita
van Eldik, Rudi
DALTON TRANSACTIONS, 2011, 40 (41) : 10997 - 11004

← 1 2 3 4 5 →