Abstract
A system of differential equations is presented for evolving the quantum potential as a function of its energy levels. These inverse parametric equations of motion (i-PEM) offer a novel approach to determining quantum molecular potentials from spectroscopic energy levels. The technique uses singular-value decomposition to ensure that the chosen trajectory through energy space is representable by a smooth potential trajectory. The i-PEM are facilitated by discretizing the vibrational Schrödinger equation with a spectral element method which combines the features of Hamiltonian sparsity and exponential convergence of the wave function. Often, spectroscopic data significantly affect only a specific region of the potential, and the spectral elements offer a natural framework for identifying the appropriate portion of the potential. The i-PEM with spectral elements are applied in a simulation for determining the potential of hydrogen fluoride.
Original language | English (US) |
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Pages (from-to) | 9770-9776 |
Number of pages | 7 |
Journal | Journal of Physical Chemistry A |
Volume | 104 |
Issue number | 43 |
DOIs | |
State | Published - Nov 2 2000 |
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry