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A program package for variational solving of the time-independent Schrodinger equation (SE) in one and two dimensions is described. The first part of the the program package includes the fitting program (FIT) with which the ab initio or DFT calculated points are fitted to a computationally inexpensive functional form. Proper fitting of the potential energy surface is crucial for the quality of the...
Laser control of proton dynamics in the medium-strong intramolecular hydrogen bond of picolinic acid N-oxide (PANO) is investigated. This work is an extension of our recent article dealing with the ''statical'' effects of hydrogen bonding in PANO [J. Mol. Struct. (Theochem) 500 (2000) 429-440]. A two-dimensional model potential is extracted from DFT calculations that include the proton transfer motion...
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