Ab initio global potential-energy surface for H5(+) --> H3(+) + H2.
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Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimerCommunication: Trapping a proton in argon: Spectroscopy and theory of the proton-bound argon dimer and its solvation.Perspective: Accurate ro-vibrational calculations on small molecules.Interpretation of the vibrational energy level structure of the astructural molecular ion H5 (+) and all of its deuterated isotopomers.Seven-degree-of-freedom, quantum scattering dynamics study of the H2D+ + H2 reaction.A seven-degree-of-freedom, time-dependent quantum dynamics study on the energy efficiency in surmounting the central energy barrier of the OH + CH3 → O + CH4 reaction.Electronically excited and ionized states of the CH2CH2OH radical: a theoretical study.Accurate prediction of higher-level electronic structure energies for large databases using neural networks, Hartree-Fock energies, and small subsets of the database.A nine-dimensional ab initio global potential energy surface for the H₂O⁺ + H₂ → H₃O⁺ + H reaction.Toward a realistic density functional theory potential energy surface for the H5+ cluster.Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface.H3(+) + H2 isotopic system at low temperatures: microcanonical model and experimental study.Reactivity boundaries for chemical reactions associated with higher-index and multiple saddles.Global permutationally invariant potential energy surface for ozone forming reaction.Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface.Full-dimensional (15-dimensional) ab initio analytical potential energy surface for the H7+ cluster.An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1-4-mode subspaces.Full-dimensional quantum calculations of the vibrational states of H5(+).Empirical valence bond models for reactive potential energy surfaces: a parallel multilevel genetic program approach.Quasiclassical trajectory study of the postquenching dynamics of OH A 2Σ+ by H2/D2 on a global potential energy surface.Photochemical reactions of the low-lying excited states of formaldehyde: T1/S0 intersystem crossings, characteristics of the S1 and T1 potential energy surfaces, and a global T1 potential energy surface.Quasiclassical trajectory calculations of the OH+NO2 association reaction on a global potential energy surface.Quasiclassical trajectory study of the reaction H+CH4(nu3 = 0,1)-->CH3+H2 using a new ab initio potential energy surface.Explicitly correlated potential energy surface of H3+, including relativistic and adiabatic corrections.An ab initio potential surface describing abstraction and exchange for H+CH4.Quasiclassical trajectory calculations of the reaction C+C2H2-->l-C3H, c-C3H+H, C3+H2 using full-dimensional triplet and singlet potential energy surfaces.A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration
P2860
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P2860
Ab initio global potential-energy surface for H5(+) --> H3(+) + H2.
description
2005 nî lūn-bûn
@nan
2005年の論文
@ja
2005年学术文章
@wuu
2005年学术文章
@zh
2005年学术文章
@zh-cn
2005年学术文章
@zh-hans
2005年学术文章
@zh-my
2005年学术文章
@zh-sg
2005年學術文章
@yue
2005年學術文章
@zh-hant
name
Ab initio global potential-energy surface for H5
@nl
Ab initio global potential-energy surface for H5(+) --> H3(+) + H2.
@en
type
label
Ab initio global potential-energy surface for H5
@nl
Ab initio global potential-energy surface for H5(+) --> H3(+) + H2.
@en
prefLabel
Ab initio global potential-energy surface for H5
@nl
Ab initio global potential-energy surface for H5(+) --> H3(+) + H2.
@en
P2860
P356
P1476
Ab initio global potential-energy surface for H5(+) --> H3(+) + H2.
@en
P2093
Joel M Bowman
P2860
P304
P356
10.1063/1.1927529
P407
P577
2005-06-01T00:00:00Z