Vibrational energy levels with arbitrary potentials using the Eckart-Watson Hamiltonians and the discrete variable representation.
about
Using experimental data and a contracted basis Lanczos method to determine an accurate methane potential energy surface from a least squares optimization.Ab initio variational predictions for understanding highly congested spectra: rovibrational assignment of 108 new methane sub-bands in the icosad range (6280-7800 cm(-1)).Perspective: Computing (ro-)vibrational spectra of molecules with more than four atoms.Promoting and inhibiting tunneling via nuclear motions.Optimized Structure and Vibrational Properties by Error Affected Potential Energy SurfacesA 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.Automatic derivation and evaluation of vibrational coupled cluster theory equations.Anharmonic vibrations of the carboxyl group in acetic acid on TiO2: implications for adsorption mode assignment in dye-sensitized solar cells.Solving the Schroedinger equation using Smolyak interpolants.Vibrational coupled cluster theory with full two-mode and approximate three-mode couplings: the VCC[2pt3] model.Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO.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.Communication: General variational approach to nuclear-quadrupole coupling in rovibrational spectra of polyatomic molecules.An intertwined method for making low-rank, sum-of-product basis functions that makes it possible to compute vibrational spectra of molecules with more than 10 atoms.Automatic differentiation method for numerical construction of the rotational-vibrational Hamiltonian as a power series in the curvilinear internal coordinates using the Eckart frame.Calculating vibrational spectra with sum of product basis functions without storing full-dimensional vectors or matrices.Rovibrational levels and wavefunctions of Cl(-)H2O.Computing rovibrational levels of methane with curvilinear internal vibrational coordinates and an Eckart frame.Solving the vibrational Schrödinger equation using bases pruned to include strongly coupled functions and compatible quadratures.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.On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules.Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations.Nonproduct quadrature grids for solving the vibrational Schrödinger equation.Toward large scale vibrational configuration interaction calculations.Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations.Accurate variational calculations for line lists to model the vibration-rotation spectra of hot astrophysical atmospheresGeneral local and rectilinear vibrational coordinates consistent with Eckart’s conditionsSelf-consistent geometry in the computation of the vibrational spectra of molecules
P2860
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P2860
Vibrational energy levels with arbitrary potentials using the Eckart-Watson Hamiltonians and the discrete variable representation.
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年学术文章
@wuu
2007年学术文章
@zh
2007年学术文章
@zh-cn
2007年学术文章
@zh-hans
2007年学术文章
@zh-my
2007年学术文章
@zh-sg
2007年學術文章
@yue
2007年學術文章
@zh-hant
name
Vibrational energy levels with ...... crete variable representation.
@en
Vibrational energy levels with ...... crete variable representation.
@nl
type
label
Vibrational energy levels with ...... crete variable representation.
@en
Vibrational energy levels with ...... crete variable representation.
@nl
prefLabel
Vibrational energy levels with ...... crete variable representation.
@en
Vibrational energy levels with ...... crete variable representation.
@nl
P2860
P50
P356
P1476
Vibrational energy levels with ...... crete variable representation.
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P2093
Brian T Sutcliffe
P2860
P304
P356
10.1063/1.2756518
P407
P577
2007-08-01T00:00:00Z