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.

引用

页码：1 / 7

页数：7

共 50 条

[21] Ab initio determination of the ionization potentials of water clusters (H2O)n (n=2-6) [J].

Segarra-Marti, Javier ;

Merchan, Manuela ;

Roca-Sanjuan, Daniel .

JOURNAL OF CHEMICAL PHYSICS, 2012, 136 (24)

[22] Transition states for hydride-water (H-)(H2O)n clusters, n=2-6, 20 [J].

Anick, David J. ;

Leung, Kevin .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009, 916 (1-3) :61-71

[23] Gas-phase complexes: Possible prereactive gateways for reactions of halogens with NH3, H2O, and H2S [J].

Burger, H .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1997, 36 (07) :718-721

[24] The Importance of NO+(H2O)4 in the Conversion of NO+(H2O)n to H3O+(H2O)n: I. Kinetics Measurements and Statistical Rate Modeling [J].

Eyet, Nicole ;

Shuman, Nicholas S. ;

Viggiano, Albert A. ;

Troe, Juergen ;

Relph, Rachael A. ;

Steele, Ryan P. ;

Johnson, Mark A. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 115 (26) :7582-7590

[25] Infrared absorption of methanol-water clusters (CH3OH)n(H2O), n=1-4, recorded with the VUV-ionization/IR-depletion technique [J].

Lee, Yu-Fang ;

Kelterer, Anne-Marie ;

Matisz, Gergely ;

Kunsagi-Mate, Sandor ;

Chung, Chao-Yu ;

Lee, Yuan-Pern .

JOURNAL OF CHEMICAL PHYSICS, 2017, 146 (14)

[26] Theoretical study of microscopic solvation of NaOH in water: NaOH(H2O)n, n=1-10 [J].

Roy, Debesh R. .

CHEMICAL PHYSICS, 2012, 407 :92-96

[27] Solvent Effects on the Conformational Preferences of Serotonin: Serotonin-(H2O)n, n=1,2 [J].

LeGreve, Tracy A. ;

James, William H., III ;

Zwier, Timothy S. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (02) :399-410

[28] Structural transitions and dipole moment of water clusters (H2O)n=4-100 [J].

Gelman-Constantin, Julian ;

Carignano, Marcelo A. ;

Szleifer, Igal ;

Marceca, Ernesto J. ;

Corti, Horacio R. .

JOURNAL OF CHEMICAL PHYSICS, 2010, 133 (02)

[29] Water's Role in Reshaping a Macrocycle's Binding Pocket: Infrared and Ultraviolet Spectroscopy of Benzo-15-crown-5-(H2O)n and 4′-aminobenzo-15-crown-5-(H2O)n, n=1, 2 [J].

Shubert, V. Alvin ;

Mueller, Christian W. ;

Zwier, Timothy S. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (28) :8067-8079

[30] Are there any magic numbers for water nanodroplets, (H2O)n, in the range 36 ≤ n ≤ 50? [J].

Kazachenko, Sergey ;

Thakkar, Ajit J. .

MOLECULAR PHYSICS, 2010, 108 (17) :2187-2193

← 1 2 3 4 5 →