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
Citations
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Time-Dependent Wave Packet Split Operator Calculations on a Three-Dimensional Fourier Grid in Radau Coordinates Applied to the OClO Photoelectron Spectrum
TL;DR: In this article, the first photoelectron band of the OClO molecule is calculated by propagating the wave packet on a three-dimensional Fourier grid with the split operator method.
Journal ArticleDOI
Eigenspectra calculations using Cartesian coordinates and a rotational symmetry adapted Lanczos method
Jason M. Montgomery,Bill Poirier +1 more
TL;DR: In this article, an efficient method for performing molecular quantum dynamics calculations using the (3f−3) Cartesian components of the Jacobi vectors, where f is the number of atoms, is presented.
Journal ArticleDOI
Degeneracy in discrete variable representations: general considerations and application to the multiconfigurational time-dependent Hartree approach.
Rob van Harrevelt,Uwe Manthe +1 more
TL;DR: The present paper shows that the CDVR scheme can be employed also in initial-state selected scattering calculations if the symmetry of the system is properly taken into account in the construction of the time-dependent DVR.
Dissertation
Multiconfiguration methods for the numerical simulation of photoionization processes of many-electron atoms
TL;DR: In this article, the authors apply the Hartree-Fock (MCTDHF) method and the time-dependent restricted active space configuration interaction (TD-RASCI) method to simulate the two-color pump-probe process in beryllium.
Journal ArticleDOI
A theoretical study of the vibrational spectrum of the CS2 molecule
TL;DR: In this paper, the vibrational spectrum of the CS2 molecule was analyzed and a new Morse-cosine potential energy function was determined by fitting to observed vibrational frequencies, using as a starting point an ab initio force field.
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