On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules.
about
Using experimental data and a contracted basis Lanczos method to determine an accurate methane potential energy surface from a least squares optimization.Promoting and inhibiting tunneling via nuclear motions.An efficient method for energy levels calculation using full symmetry and exact kinetic energy operator: tetrahedral molecules.A Lanczos-chain driven approach for calculating damped vibrational configuration interaction response functions.Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method.A second-order multi-reference perturbation method for molecular vibrations.Solving the Schroedinger equation using Smolyak interpolants.A band Lanczos approach for calculation of vibrational coupled cluster response functions: simultaneous calculation of IR and Raman anharmonic spectra for the complex of pyridine and a silver cation.Systematically expanding nondirect product bases within the pruned multi-configuration time-dependent Hartree (MCTDH) method: A comparison with multi-layer MCTDH.A new efficient method for the calculation of interior eigenpairs and its application to vibrational structure problems.Computing vibrational energy levels of CH4 with a Smolyak collocation method.A general variational approach for computing rovibrational resonances of polyatomic molecules. Application to the weakly bound H2He+ and H2⋅CO systems.Calculating vibrational spectra without determining excited eigenstates: Solving the complex linear equations of damped response theory for vibrational configuration interaction and vibrational coupled cluster states.An exact variational method to calculate rovibrational spectra of polyatomic molecules with large amplitude motion.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.Accurate quantum dynamics calculations of vibrational spectrum of dideuteromethane CH2D2.Communication: favorable dimensionality scaling of rectangular collocation with adaptable basis functions up to 7 dimensions.Computing rovibrational levels of methane with curvilinear internal vibrational coordinates and an Eckart frame.Vibrational absorption spectra from vibrational coupled cluster damped linear response functions calculated using an asymmetric Lanczos algorithm.The fourth age of quantum chemistry: molecules in motion.Variational quantum mechanical and active database approaches to the rotational-vibrational spectroscopy of ketene, H2CCO.Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations.Improved methods for Feynman path integral calculations and their application to calculate converged vibrational–rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methane
P2860
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P2860
On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年学术文章
@wuu
2009年学术文章
@zh
2009年学术文章
@zh-cn
2009年学术文章
@zh-hans
2009年学术文章
@zh-my
2009年学术文章
@zh-sg
2009年學術文章
@yue
2009年學術文章
@zh-hant
name
On the variational computation ...... ns for medium-sized molecules.
@en
On the variational computation ...... ns for medium-sized molecules.
@nl
type
label
On the variational computation ...... ns for medium-sized molecules.
@en
On the variational computation ...... ns for medium-sized molecules.
@nl
prefLabel
On the variational computation ...... ns for medium-sized molecules.
@en
On the variational computation ...... ns for medium-sized molecules.
@nl
P2860
P356
P1476
On the variational computation ...... ns for medium-sized molecules.
@en
P2093
Ján Simunek
P2860
P304
P356
10.1063/1.3187528
P407
P577
2009-08-01T00:00:00Z