Atoms-in-molecules calculations on diatomic fragments of polyatomic systems. HeH and HeH+ (original) (raw)

Atoms-in-molecules calculations on diatomic fragments of polyatomic systems: HeH, HeH+ and HeH- for a dim model of penning ionization of H2 by He*

Ivana Paidarova

Chem Phys, 1982

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A numerical procedure to obtain accurate potential energy curves for diatomic molecules

Alfredo Aguado

Journal of Molecular Structure: THEOCHEM, 1992

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Diatomic molecule data for parametric methods. I

fernando ruette, Anibal Sierraalta

Journal of Molecular Structure-theochem, 2005

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Constructing Potential Energy Surfaces for Polyatomic Systems: Recent Progress and New Problems

Jose Carlos Corchado

Advances in Physical Chemistry, 2012

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New empirical potential energy function for diatomic molecules

Siamak Noorizadeh

Journal of Molecular Structure: THEOCHEM, 2004

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A general approach to the potential energy functions of small polyatomic systems: Molecules and van der Waals molecules

António Varandas

Journal of Molecular Structure: THEOCHEM, 1985

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Diatomic energy partition as a tool for bond analysis

fernando ruette

Journal of Molecular Structure-theochem, 1992

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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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A new four-parameter empirical potential energy function for diatomic molecules

Reem Al-Tuwirqi

Pramana-journal of Physics, 2007

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Atom–atom partitioning of intramolecular and intermolecular Coulomb energy

Paul Popelier

The Journal of Chemical Physics, 2001

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Comparison of diatomics-in-molecules and simple valence-bond potential surfaces for FH2

Robert Wyatt

Chemical Physics Letters, 1976

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Accurate vibrational energy spectra and dissociation energies of some diatomic electronic states

Wang Yujie

Frontiers of Physics in China, 2008

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Ab Initio Calculations on Large Molecules Using Molecular Fragments. Hydrocarbon Characterizations

Gerald M Maggiora

The Journal of Chemical Physics, 1971

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A new functional form to obtain analytical potentials of triatomic molecules

Alfredo Aguado

The Journal of Chemical Physics, 1992

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On the use of explicitly correlated treatment methods for the generation of accurate polyatomic -He/H2 interaction potential energy surfaces: The case of C3-He complex and generalization

Muneerah Al-Mogren

The Journal of chemical physics, 2014

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Diatomics-in-molecules potential energy surfaces. III. Non-Hermitian formulation

Carlton Truesdale

1976

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Electronic spectroscopy of diatomic molecules

harry partridge

Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, 1995

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Angle and bond-length dependent C6 coefficients for H 2 interacting with H, Li, Be and rare gas atoms

Scott Carley

Theor Chem Acc, 1992

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Spectroscopic constants of diatomic molecules computed correcting Hartree-Fock or general-valence-bond potential-energy curves with correlation-energy functionals

Emilio San-Fabian

Physical Review A, 1992

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The intermolecular dimer potential of non-dipolar linear molecules

Myron Evans

Advances in Molecular Relaxation and Interaction Processes, 1981

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A GAUSSIAN-1 Type Ab Initio MO Study of the [CH2NO]+Potential Energy Surface. Theoretical Support for the Existence of Three Experimentally Distinguishable Isomers in the Gas Phase

Max C Holthausen

Israel Journal of Chemistry, 1993

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Study of Molecular and Electronic Properties of Some Diatomic Molecules

Ahmed AYYASH

Journal of Materials and Environmental Sciences, 2017

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Construction of potential curves for diatomic molecular states by the IPA method

P. Kowalczyk

Computer Physics Communications, 2000

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Crowded molecules and counterintuitive substituent separations: quantum chemical calculations of equilibrium geometries and energies of 1,8-dichloro- and 1,4,5,8-tetrachloronaphthalene and 4,5-dichlorophenanthrene

George Bacskay

The Journal of Physical Chemistry, 1991

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An analytical expression for interatomic surfaces in the theory of atoms in molecules

Paul Popelier

Theoretica Chimica Acta, 1994

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