Ab initio potential energy and dipole moment surfaces for H5O2 + (original) (raw)
A new accurate and full dimensional potential energy surface of H[sub 5][sup +] based on a triatomics-in-molecules analytic functional form
Alfredo Aguado, Octavio Roncero
The Journal of Chemical Physics, 2010
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Full-dimensional vibrational calculations for H[sub 5]O[sub 2][sup +] using an ab initio potential energy surface
Xinchuan Huang
The Journal of Chemical Physics, 2005
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An ab initio correlated study of the potential energy surface for the HOBr.H[sub 2]O complex
Wagner Almeida
The Journal of Chemical Physics, 2004
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New ab initio potential energy surface and the vibration-rotation-tunneling levels of (H[sub 2]O)[sub 2] and (D[sub 2]O)[sub 2]
Jonathan Tennyson
The Journal of Chemical Physics, 2008
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Ab initio potential energy and dipole moment surfaces, infrared spectra, and vibrational predissociation dynamics of the [sup 35]Cl[sup −]⋯H[sub 2]/D[sub 2] complexes
Timur Grinev, Xinchuan Huang
The Journal of Chemical Physics, 2003
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The interaction of OH(X²Π) with H₂: ab initio potential energy surfaces and bound states
Paul Dagdigian
The Journal of chemical physics, 2014
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The infrared spectrum of the O⋯H⋯O fragment of H[sub 5]O[sub 2][sup +]: Ab initio classical molecular dynamics and quantum 4D model calculations
Mikhail Vener
The Journal of Chemical Physics, 2001
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Ab initio valence-bond calculations of H2O
Carl Peterson
Theoretica Chimica Acta, 1972
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Investigation of the Structure and Spectroscopy of H 5 + Using Diffusion Monte Carlo
Zhou Lin
The Journal of Physical Chemistry A, 2013
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Ab Initio Potential Energy and Dipole Moment Surfaces for CS2: Determination of Molecular Vibrational Energies
Alex Brown
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Global nine-dimensional potential energy surface for the H[sub 5] system. II. Fit to an analytical expression
Alfredo Aguado
The Journal of Chemical Physics, 1999
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Toward a realistic density functional theory potential energy surface for the H[sub 5][sup +] cluster
Alfredo Aguado, Octavio Roncero
The Journal of Chemical Physics, 2010
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Ab initio potential-energy surfaces and electron-spin-exchange cross sections for H-O_{2} interactions
harry partridge
Physical Review A, 1996
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A diabatic parameterization of the twofold ground state potential energy surface of the H2O-OH molecular complex
eric giglio
The Journal of Chemical Physics, 2013
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Ab initio studies of the structure and energetics of the hydride (hydrogen) complex
Grzegorz Chalasinski
The Journal of Physical Chemistry, 1987
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Simulation of the infrared predissociation spectra of H_{5}^{+}
Alfredo Aguado, Octavio Roncero
Physical Review A, 2012
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An ab initio investigation of the He–H2O complex
Fausto Cargnoni, Mario Raimondi
Chemical Physics Letters, 2003
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Accurate ab initio intermolecular potential energy surface for the quintet state of the O[sub 2]([sup 3]Σ[sub g][sup −])–O[sub 2]([sup 3]Σ[sub g][sup −]) dimer
José Javier Martínez
The Journal of Chemical Physics, 2008
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Theoretical Investigation of the H 3 O + (H 2 O) 4 Cluster
Kenneth D. Jordan
The Journal of Physical Chemistry A, 2001
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Ab initio computations on H2S: LCAOSCF wave functions without d orbitals
B. Cadioli
Theoretica Chimica Acta, 1970
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An ab initio investigation of the potential energy function and rotation—vibration energies of H< sub> 2 O· Na< sup>+
Hans Jørgen Aagaard Jensen
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Ab initio molecular orbital study of the hydrogen peroxide-water complex (HOOH.cntdot..cntdot..cntdot.H2O)
Jose Molina
The Journal of Physical Chemistry, 1994
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Ab Initio Study of Different Acid Molecules Interacting with H2O
Aleksey Zakharenko
2008
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An ab initio calculation of the vibrational energies and transition moments of HSOH
Per Jensen
Journal of Molecular Spectroscopy, 2009
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Ab initio potential energy surface and vibrational energies of H3O+ and its isotopomers
Xinchuan Huang
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Reliable Potential Energy Surfaces for the Reactions of H2O with ThO2, PaO2(+), UO2(2+), and UO2(.)
David Dixon
The journal of physical chemistry. A, 2015
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Coupled-Cluster Study of the Lower Energy Region of the Ground Electronic State of the HSO2 Potential Energy Surface
Gabriel Freitas
The Journal of Physical Chemistry A, 2015
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Ab initio potential energy surface for the reactions between H2O and H
Ryan Bettens
Chemical Physics, 2000
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Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes
Xinchuan Huang
The Journal of Physical Chemistry Letters, 2010
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Quantum and classical studies of vibrational motion of CH5+ on a global potential energy surface obtained from a novel ab initio direct dynamics approach
Alex Brown
The Journal of chemical physics, 2004
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Ab initio studies of the C2H2BN potential energy surface
Charles Pittman
Journal of Molecular Structure: THEOCHEM, 2003
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An ab initio investigation of the potential energy function and rotation-vibration energies of H2O. Na+
Trygve Helgaker
Chemical physics …, 1991
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The Potential Energy Surface of the H~ 2O~ 2 System
Yingbin Ge
AIP Conference Proceedings, 2006
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Structure and spectral features of H+(H2O)7: Eigen versus Zundel forms
Kwang Soo Kim
The Journal of Chemical Physics, 2006
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