From gas-phase to liquid water chemical reactions: The F + (H2O)n, n=1-4 systems

被引：6
|
作者：
Li, Guoliang [1 ,2 ,3 ]
Xie, Yaoming
Schaefer, Henry F., III [3 ]
机构：
[1] S China Normal Univ, Ctr Computat Quantum Chem, MOE Key Lab Theoret Chem Environm, Guangzhou 510006, Guangdong, Peoples R China
[2] S China Normal Univ, Sch Chem & Environm, Guangzhou Key Lab Mat Energy Convers & Storage, Guangzhou 510006, Guangdong, Peoples R China
[3] Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA
来源：
CHEMICAL PHYSICS LETTERS | 2016年 / 648卷
关键词：
TRANSITION-STATE; REACTION DYNAMICS; REACTION PATHS; TRIMER; RESONANCES; ENERGY; TETRAMER; CLUSTERS; F+H2O; SPECTROSCOPY;
D O I：
10.1016/j.cplett.2016.01.014
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：
The systematic study of the growth of water clusters is of interest. The potential energy profiles for the reactions F + (H2O)(n), (n = 1-4) have been investigated using the CCSD(T) method. Final energetics have been evaluated with the CCSD(T)/cc-pVQZ method. All the stationary points have been located. Structurally, the stationary points on the F + (H2O)(n). potential energy surfaces are related. Energetically, the water tetramer reaction F + (H2 0)4, water trimer reaction F + (H2O)(3), and water dimer reaction F + (H2O)(2) are barrierless, while the water monomer reaction F + H2O has a similar to 2 kcal/mol barrier. (C) 2016 Published by Elsevier B.V.
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页码：1 / 7
页数：7
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