Enhanced Stability of Non-Proton-Transferred Clusters of Hydrated Hydrogen Fluoride HF(H_2O)_n (n = 1-7): A Molecular Orbital Study

Suyong Re

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Enhanced Stability of Non-Proton-Transferred Clusters of Hydrated Hydrogen Fluoride HF(H_2O)_n (n = 1-7): A Molecular Orbital Study

【24h】

Enhanced Stability of Non-Proton-Transferred Clusters of Hydrated Hydrogen Fluoride HF(H_2O)_n (n = 1-7): A Molecular Orbital Study

机译：水化氟化氢HF（H_2O）_n（n = 1-7）的非质子转移簇的增强的稳定性：分子轨道研究。

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

The results of a molecular orbital study o structures ad stabilities are presented for the hydrated for the hydrated clusters of the hydrogen fluoride (HF) molecule, HF(H_2O)_n (n = 1-7). For each cluster system, the most stable structure is found to be the non-proton-transferred type, but not the ion-pair form. The computational results are quite consistent with the weak acidity of the HF in water. The differences between HF(H_2O)_n and HCl(H_2O)_n cluster systems are further discussed for the structure and stability depending on the cluster size. The calculated IR spectra of the stable HF(H_2O)_n clusters predict large red-shifts of H-F and hydrogen-bonded O-H streching frequencies.

机译：给出了水合氟化氢（HF）分子HF（H_2O）_n（n = 1-7）的水合簇的分子轨道研究的结果，以及结构稳定性的结果。对于每个簇系统，发现最稳定的结构是非质子转移类型，而不是离子对形式。计算结果与水中HF的弱酸性完全一致。根据簇的大小，进一步讨论了HF（H_2O）_n和HCl（H_2O）_n簇系统之间的差异，以了解其结构和稳定性。计算得到的稳定的HF（H_2O）_n团簇的红外光谱可预测H-F和氢键O-H拉伸频率的大红移。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2001年第42期|共11页
作者
Suyong Re;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词

相似文献

外文文献
中文文献
专利

1. Enhanced Stability of Non-Proton-Transferred Clusters of Hydrated Hydrogen Fluoride HF(H_2O)_n (n = 1-7): A Molecular Orbital Study [J] . Suyong Re The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第42期

机译：水化氟化氢HF（H_2O）_n（n = 1-7）的非质子转移簇的增强的稳定性：分子轨道研究。
2. Hydrogen bonding. Part 81. Infrared and molecular orbital study of the hydrates of N,N-dimethyl-1-adamantamine-hydrogen fluoride [J] . Harmon KM., Nicolla E., Benning NM. Journal of Molecular Structure . 2002,第1a3期

机译：氢键。第81部分。N，N-二甲基-1-金刚烷胺-氟化氢水合物的红外和分子轨道研究
3. Coexistence of Neutral and Ion-Pair Clusters of Hydrated Sulfuric Acid H_2SO_4(H_2O)_n(n=1-5)-A Molecular Orbital Study [J] . Suyong Re, Yoshihiro Osamura, Keiji Morokuma The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第18期

机译：水合硫酸H_2SO_4（H_2O）_n（n = 1-5）中性和离子对簇的共存-分子轨道研究
4. Hydrogen chemisorption on the Si(111) the square root of 3× the square root of 3R30°-Al, -Ga, -B surfaces: An ab initio HF/DFT molecular orbital modelling using atomic clusters [C] . Sanwu Wang, M. W. Radny, P. V. Smith Symposium D on Computational Modeling of Issues in Materials Science . 1997

机译：Si（111）上的氢化学吸附3×330° - κB，-GA，-B表面的平方根：AB初始HF / DFT分子轨道模拟使用原子簇
5. Application of a classical variational theory of chemical reaction rates to the fluorine + molecular hydrogen going to hydrogen fluoride + hydrogen and fluorine + hydrogen-deuterium going to deuterium fluoride (hydrogen fluoride) + hydrogen (deuterium) reactions [D] . Rutenburg, Irina 1995

机译：化学反应速率经典变分理论在氟+分子氢变为氟化氢+氢以及氟+氢-氘变为氟化氘（氟化氢）+氢（氘）反应中的应用
6. Syntheses of Dioxygenyl Salts by Photochemical Reactionsin Liquid Anhydrous Hydrogen Fluoride: X-ray Crystal Structuresof α- and β-O2Sn2F9 O2Sn2F9·0.9HF O2GeF5·HF and O2Hg(HF)4(SbF6)9 [O] . Zoran Mazej, Evgeny Goreshnik -1

机译：光化学反应合成二氧羰基盐液态无水氟化氢中的X射线晶体结构和α-O2Sn2F9O2Sn2F9·0.9HFO2GeF5·HF和O2 Hg（HF） 4（SbF6）9的合成
7. A Self-assembled Fluoride-Water Cyclic Cluster of $[F(H_2O)]_4^{4-}$ in a Molecular Box [O] . Hossain, Md. Alamgir, Saeed, Musabbir A., Pramanik, Avijit, 2013

机译：$ [F（H_2O）] _ 4 ^ {4 - } $的自组装氟 - 水循环簇分子盒
8. Ab Initio Calculations of Anharmonic Vibrational Spectroscopy for Hydrogen Fluoride (HF)n (n=3,4) and Mixed Hydrogen Fluoride/Water (HF)n(H20)n (n=1,2,4) Clusters [R] . Chaban, Galina M., Gerber, R. Benny 2001

机译：氟化氢（HF）n（n = 3,4）和混合氟化氢/水（HF）n（H2O）n（n = 1,2,4）团簇的非谐振动光谱的ab initio计算

Enhanced Stability of Non-Proton-Transferred Clusters of Hydrated Hydrogen Fluoride HF(H_2O)_n (n = 1-7): A Molecular Orbital Study

摘要

著录项

相似文献

相关主题

期刊订阅