Solution for bound state wavefunctions and matrix elements by the piecewise analytic method
- 15 June 1976
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 64 (12) , 4984-4994
- https://doi.org/10.1063/1.432149
Abstract
The solution of multidimensional bound state problems in quantum mechanics by the piecewise analytic method introduced by Gordon is discussed in detail. The numerical techniques necessary to calculate the wavefunctions and matrix elements are presented. An efficient least squares method for fitting the potential energy function to spectroscopic frequencies is described. Tests of the accuracy of the piecewise analytic method have been performed and the results are given. The techniques presented here are especially advantageous for systems in which the motion along the several coordinates is strongly coupled (beyond the perturbation theory limit).Keywords
This publication has 14 references indexed in Scilit:
- Piecewise analytic wavefunctions for bound states and scatteringThe Journal of Chemical Physics, 1976
- Calculations on the HCl–Ar van der Waals complexThe Journal of Chemical Physics, 1976
- On a semiclassical study of molecular collisions. I. General methodThe Journal of Chemical Physics, 1973
- Spectra of H2–Ne and D2–Ne Van der Waals Complexes in the Collision-Induced Fundamental Bands of Hydrogen and DeuteriumCanadian Journal of Physics, 1972
- Anisotropic Intermolecular Force Effects in Spectra of H2– and D2–Rare-Gas ComplexesThe Journal of Chemical Physics, 1971
- The numerical solution of coupled differential equations arising from the Schrödinger equationJournal of Computational Physics, 1970
- Singular value decomposition and least squares solutionsNumerische Mathematik, 1970
- Intensity distribution in the rotation-vibration spectrum of the OH moleculeThe European Physical Journal A, 1952
- Forces in MoleculesPhysical Review B, 1939
- Intensities of Vibration Rotation BandsProceedings of the National Academy of Sciences, 1935