Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations.
about
A semi-classical approach to the calculation of highly excited rotational energies for asymmetric-top molecules.Interpretation of the vibrational energy level structure of the astructural molecular ion H5 (+) and all of its deuterated isotopomers.Calculation of exact vibrational spectra for P2O and CH2NH using a phase space wavelet basis.Perspective: Computing (ro-)vibrational spectra of molecules with more than four atoms.Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical.Promoting and inhibiting tunneling via nuclear motions.Modelling non-adiabatic effects in H₃⁺: solution of the rovibrational Schrödinger equation with motion-dependent masses and mass surfaces.Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach: general formulation and removal of singularities.Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO.Rovibrational transitions of the methane-water dimer from intermolecular quantum dynamical computations.Communication: General variational approach to nuclear-quadrupole coupling in rovibrational spectra of polyatomic molecules.On the use of nonrigid-molecular symmetry in nuclear motion computations employing a discrete variable representation: A case study of the bending energy levels of CH5.Systematically expanding nondirect product bases within the pruned multi-configuration time-dependent Hartree (MCTDH) method: A comparison with multi-layer MCTDH.Vibrational self-consistent field theory using optimized curvilinear coordinates.Rovibrational quantum dynamical computations for deuterated isotopologues of the methane-water dimer.Complex rovibrational dynamics of the Ar·NO+ complex.A general variational approach for computing rovibrational resonances of polyatomic molecules. Application to the weakly bound H2He+ and H2⋅CO systems.Constrained molecular vibration-rotation Hamiltonians: contravariant metric tensor.Using an internal coordinate Gaussian basis and a space-fixed Cartesian coordinate kinetic energy operator to compute a vibrational spectrum with rectangular collocation.Using a pruned, nondirect product basis in conjunction with the multi-configuration time-dependent Hartree (MCTDH) method.Automatic differentiation method for numerical construction of the rotational-vibrational Hamiltonian as a power series in the curvilinear internal coordinates using the Eckart frame.Computing rovibrational levels of methane with curvilinear internal vibrational coordinates and an Eckart frame.Molecular structure calculations: a unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation.Numeric kinetic energy operators for molecules in polyspherical coordinates.The fourth age of quantum chemistry: molecules in motion.Rotating full- and reduced-dimensional quantum chemical models of molecules.Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis.On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules.Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations.Elimination of the translational kinetic energy contamination in pre-Born–Oppenheimer calculationsOn the emergence of molecular structure
P2860
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P2860
Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations.
description
2009 nî lūn-bûn
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2009年の論文
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name
Toward black-box-type full- an ...... (ro)vibrational computations.
@en
Toward black-box-type full- and reduced-dimensional variational
@nl
type
label
Toward black-box-type full- an ...... (ro)vibrational computations.
@en
Toward black-box-type full- and reduced-dimensional variational
@nl
prefLabel
Toward black-box-type full- an ...... (ro)vibrational computations.
@en
Toward black-box-type full- and reduced-dimensional variational
@nl
P2860
P50
P356
P1476
Toward black-box-type full- an ...... l (ro)vibrational computations
@en
P2093
Attila G Császár
P2860
P304
P356
10.1063/1.3076742
P407
P577
2009-04-01T00:00:00Z