Nuclear quantum effect and H/D isotope effect on F + (H2O)n → FH + (H2O)n−1OH (n = 1-3) reactions
出版年份 2016 全文链接
标题
Nuclear quantum effect and H/D isotope effect on F + (H2O)n → FH + (H2O)n−1OH (n = 1-3) reactions
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 145, Issue 16, Pages 164310
出版商
AIP Publishing
发表日期
2016-11-01
DOI
10.1063/1.4966162
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- From gas-phase to liquid water chemical reactions: The F + (H 2 O) n , n = 1–4 systems
- (2016) Guoliang Li et al. CHEMICAL PHYSICS LETTERS
- From Gas-Phase to Liquid-Water Chemical Reactions: The Fluorine Atom Plus Water Trimer System
- (2015) Guoliang Li et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Multicomponent Molecular Orbital-Climbing Image-Nudged Elastic Band Method to Analyze Chemical Reactions Including Nuclear Quantum Effect
- (2015) Taro Udagawa et al. CHEMPHYSCHEM
- Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach
- (2015) Andrew Sirjoosingh et al. JOURNAL OF CHEMICAL PHYSICS
- Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems
- (2015) Kurt R. Brorsen et al. JOURNAL OF CHEMICAL PHYSICS
- “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer
- (2015) Thomas Spura et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Hidden aspects of the Structural theory of chemistry: MC-QTAIM analysis reveals “alchemical” transformation from a triatomic to a diatomic structure
- (2015) Mohammad Goli et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Decoupling electrons and nuclei without the Born-Oppenheimer approximation: The electron-nucleus mean-field configuration-interaction method
- (2015) Patrick Cassam-Chenaï et al. PHYSICAL REVIEW A
- H/D isotope effect on structures, binding energies, and basis set superposition errors in F−(H2O)n (n=1–3) clusters
- (2014) Taro Udagawa et al. CHEMICAL PHYSICS
- Calculation of positron binding energies of amino acids with the any-particle molecular-orbital approach
- (2014) J. Charry et al. PHYSICAL REVIEW A
- Electron-nucleus correlation functional for multicomponent density-functional theory
- (2014) Taro Udagawa et al. PHYSICAL REVIEW A
- Imaging Dynamics on the F + H2O -> HF + OH Potential Energy Surfaces from Wells to Barriers
- (2014) R. Otto et al. SCIENCE
- LOWDIN: The any particle molecular orbital code
- (2013) Roberto Flores-Moreno et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- F + (H2O)2 Reaction: The Second Water Removes the Barrier
- (2013) Guoliang Li et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Reactant Vibrational Excitations Are More Effective than Translational Energy in Promoting an Early-Barrier Reaction F + H2O → HF + OH
- (2013) Jun Li et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Development of the explicitly correlated Gaussian–nuclear orbital plus molecular orbital theory: Incorporation of electron–electron correlation
- (2012) Hiroaki Nishizawa et al. CHEMICAL PHYSICS LETTERS
- Hydrogen isotope effects on covalent and noncovalent interactions: The case of protonated rare gas clusters
- (2012) Félix Moncada et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation
- (2012) Andrew Sirjoosingh et al. JOURNAL OF CHEMICAL PHYSICS
- The entrance complex, transition state, and exit complex for the F + H2O → HF + OH reaction. Definitive predictions. Comparison with popular density functional methods
- (2012) Guoliang Li et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Enhancement of bimolecular reactivity by a pre-reaction van der Waals complex: the case of F + H2O → HF + HO
- (2012) Jun Li et al. Chemical Science
- Rigorous non-Born-Oppenheimer theory: Combination of explicitly correlated Gaussian method and nuclear orbital plus molecular orbital theory
- (2011) Minoru Hoshino et al. JOURNAL OF CHEMICAL PHYSICS
- Derivation of an Electron–Proton Correlation Functional for Multicomponent Density Functional Theory within the Nuclear–Electronic Orbital Approach
- (2011) Andrew Sirjoosingh et al. Journal of Chemical Theory and Computation
- Interpretation of Intermolecular Geometric Isotope Effect in Hydrogen Bonds: Nuclear Orbital plus Molecular Orbital Study
- (2011) Yasuhiro Ikabata et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Nuclear Quantum Effect on Molecular Magnetic Properties for Low Barrier Hydrogen-bonded Systems Based on Multicomponent Density Functional Theory
- (2009) Yukiumi Kita et al. CHEMISTRY LETTERS
- Crossed jet reactive scattering dynamics of F+H2O→HF(v,J)+OH:HF(v,J) product quantum state distributions under single-collision conditions
- (2008) Alexander M. Zolot et al. JOURNAL OF CHEMICAL PHYSICS
- Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on the fourth order Trotter expansion
- (2008) Kimichi Suzuki et al. JOURNAL OF CHEMICAL PHYSICS
- Multicomponent density-functional theory for electrons and nuclei
- (2008) Thomas Kreibich et al. PHYSICAL REVIEW A
- Colle-Salvetti-type correction for electron–nucleus correlation in the nuclear orbital plus molecular orbital theory
- (2007) Yutaka Imamura et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now