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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Calculation of MP2 and coupled-cluster molecular properties using the q-integral method.
TL;DR: Results of quantum mechanical calculation of the H(2) system using the q-Integral method with correlation corrections to the SCF (Self Consistent Field) wave functions included through the Møller-Plesset second-order perturbation (MP(2)) and Coupled-Cluster (CC) theory are reported.
Journal ArticleDOI
A pseudospectral algorithm for the computation of transitional-mode eigenfunctions in loose transition states. II. Optimized primary and grid representations
TL;DR: In this article, a pseudospectral algorithm is presented for effecting the exact action of a transitional-mode Hamiltonian on a state vector within the context of iterative quantum dynamical calculations.
Journal ArticleDOI
A genetic algorithm to build diatomic potentials
TL;DR: This study shows that the quality of the GAOT fitting is as good as the best optimization techniques recommended to fit diatomic systems.
Journal ArticleDOI
Variational calculations of vibrational states of N2O using hyperspherical normal coordinates
TL;DR: In this article, a series of potential energy surfaces are expressed as series expansions in terms of internal displacement coordinates and transformations of them into Simons, Parr and Finlan (SPF) and Morse expansion are considered.
Journal ArticleDOI
Pseudospectral methods of solution of the Schrödinger equation
TL;DR: In this article, several pseudospectral methods of solution of the Schrodinger equation are applied to the calculation of the eigenvalues of the Morse potential for I2 and the Cahill-Parsegian potential for Ar2.
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