Journal ArticleDOI
Calculation of Matrix Elements for One‐Dimensional Quantum‐Mechanical Problems
A. S. Dickinson,P. R. Certain +1 more
TLDR
Matrix elements calculation for one dimensional quantum-mechanical problems using transformation theory using matrix elements was studied in this paper, where transformation theory was used to solve the problem of matrix elements calculation.Abstract:
Matrix elements calculation for one dimensional quantum-mechanical problems using transformation theoryread more
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Resonance positions and widths by a similarity transformation of a Hermitian Hamiltonian matrix
TL;DR: In this paper, the resonance positions and widths are associated with the complex eigenvalues of a complex matrix obtained by a product of three matrices St H S, where H is the Hermitian Hamiltonian matrix, and S is an overlap matrix between complex scaled and unscaled basis functions.
Journal ArticleDOI
Diabatic potential-optimized discrete variable representation: application to photodissociation process of the CO molecule
TL;DR: In this paper, a new numerically optimized discrete variable representation using eigenstates of diabatic Hamiltonians was proposed to solve non-adiabatic coupling problems, where the generated basis sets take into account information on the diabolical potentials.
Journal ArticleDOI
Discrete sudden perturbation theory for inelastic scattering. I. Quantum and semiclassical treatment
TL;DR: In this paper, a double perturbation theory is constructed to treat rotationally and vibrationally inelastic scattering using both the elastic scattering from the spherically averaged potential and the infinite-order sudden (IOS) approximation as the unperturbed solutions.
Journal ArticleDOI
Reaction cross sections and thermal rate constant for Cl(-) + CH3Br → ClCH3 + Br(-) from J-dependent quantum scattering calculations.
Carsten Hennig,Stefan Schmatz +1 more
TL;DR: Initial-state selected reaction cross sections for the exothermic gas-phase bimolecular nucleophilic substitution (SN2) reaction Cl(-) + CH3Br → ClCH3 + Br(-) have been calculated using dimensionality-reduced time-independent quantum scattering theory and summation over all possible total angular momentum states.
Journal ArticleDOI
Resonances by the complex coordinate method with Hermitian Hamiltonian. IV. The linear correlation procedure
Erik Engdahl,Nimrod Moiseyev +1 more
TL;DR: In this paper, a simple procedure to estimate the position and width of a resonance for a given Hamiltonian was proposed, based on the Hermitian representation of the complex coordinate method.
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