Extracting elements of molecular structure from the all-particle wave function
about
Hidden aspects of the Structural theory of chemistry: MC-QTAIM analysis reveals "alchemical" transformation from a triatomic to a diatomic structure.Algorithm based on the Thomson problem for determination of equilibrium structures of metal nanoclusters.Matrix elements of explicitly correlated Gaussian basis functions with arbitrary angular momentum.Studying chemical reactivity in a virtual environment.Molecular structure calculations: a unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation.Charge asymmetry in rovibrationally excited HD+ determined using explicitly correlated all-particle Gaussian functions.Beyond the orthodox QTAIM: motivations, current status, prospects and challengesToward the multi-component quantum theory of atoms in molecules: a variational derivationElectric transition dipole moment in pre-Born–Oppenheimer molecular structure theoryElimination of the translational kinetic energy contamination in pre-Born–Oppenheimer calculations
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Extracting elements of molecular structure from the all-particle wave function
description
im November 2011 veröffentlichter wissenschaftlicher Artikel
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scientific article published on 01 November 2011
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wetenschappelijk artikel
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наукова стаття, опублікована в листопаді 2011
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name
Extracting elements of molecular structure from the all-particle wave function
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Extracting elements of molecular structure from the all-particle wave function
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type
label
Extracting elements of molecular structure from the all-particle wave function
@en
Extracting elements of molecular structure from the all-particle wave function
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prefLabel
Extracting elements of molecular structure from the all-particle wave function
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Extracting elements of molecular structure from the all-particle wave function
@nl
P2860
P50
P356
P1476
Extracting elements of molecular structure from the all-particle wave function
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P2093
Ulrich Müller-Herold
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P304
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10.1063/1.3662487
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P577
2011-11-01T00:00:00Z