Born-Oppenheimer and non-Born-Oppenheimer, atomic and molecular calculations with explicitly correlated Gaussians.
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Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems.On the large interelectronic distance behavior of the correlation factor for explicitly correlated wave functions.Analytical energy gradient used in variational Born-Oppenheimer calculations with all-electron explicitly correlated Gaussian functions for molecules containing one π electron.Modelling non-adiabatic effects in H₃⁺: solution of the rovibrational Schrödinger equation with motion-dependent masses and mass surfaces.An algorithm for non-Born-Oppenheimer quantum mechanical variational calculations of N = 1 rotationally excited states of diatomic molecules using all-particle explicitly correlated Gaussian functions.Muon-Substituted Malonaldehyde: Transforming a Transition State into a Stable Structure by Isotope Substitution.Hidden aspects of the Structural theory of chemistry: MC-QTAIM analysis reveals "alchemical" transformation from a triatomic to a diatomic structure.On the physical interpretation of the nuclear molecular orbital energy.Incorporating nuclear vibrational energies into the "atom in molecules" analysis: An analytical study.Accurate potential energy curve of the LiH+ molecule calculated with explicitly correlated Gaussian functions.Matrix elements of explicitly correlated Gaussian basis functions with arbitrary angular momentum.Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centers.Solving the Schrödinger equation of molecules by relaxing the antisymmetry rule: Inter-exchange theory.An algorithm for nonrelativistic quantum-mechanical finite-nuclear-mass variational calculations of nitrogen atom in L = 0, M = 0 states using all-electrons explicitly correlated Gaussian basis functions.Lowest ^{2}S Electronic Excitations of the Boron Atom.Prediction of (1)P Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians.Excited states of positronic lithium and beryllium.Toward the multi-component quantum theory of atoms in molecules: a variational derivationCommunication: Visible line intensities of the triatomic hydrogen ion from experiment and theoryElectric transition dipole moment in pre-Born–Oppenheimer molecular structure theoryElimination of the translational kinetic energy contamination in pre-Born–Oppenheimer calculations
P2860
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P2860
Born-Oppenheimer and non-Born-Oppenheimer, atomic and molecular calculations with explicitly correlated Gaussians.
description
2012 nî lūn-bûn
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2012年の論文
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2012年学术文章
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2012年学术文章
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2012年学术文章
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2012年学术文章
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2012年学术文章
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name
Born-Oppenheimer and non-Born- ...... plicitly correlated Gaussians.
@en
Born-Oppenheimer and non-Born- ...... plicitly correlated Gaussians.
@nl
type
label
Born-Oppenheimer and non-Born- ...... plicitly correlated Gaussians.
@en
Born-Oppenheimer and non-Born- ...... plicitly correlated Gaussians.
@nl
prefLabel
Born-Oppenheimer and non-Born- ...... plicitly correlated Gaussians.
@en
Born-Oppenheimer and non-Born- ...... plicitly correlated Gaussians.
@nl
P2093
P356
P1433
P1476
Born-Oppenheimer and non-Born- ...... plicitly correlated Gaussians.
@en
P2093
Keeper L Sharkey
Ludwik Adamowicz
Michele Pavanello
Wei-Cheng Tung
P356
10.1021/CR200419D
P50
P577
2012-10-01T00:00:00Z