Fraga, S;
de la Vega, JMG;
Fraga, ES;
(2001)
Molecular Schrodinger-Riccati calculations. Test for the hydrogen-ion molecule.
THEOR CHEM ACC
, 106
(6)
434 - 438.
Abstract
The hydrogen-ion molecule has been used as a test system for the application of the Schrodinger-Riccati formulation to molecular calculations. Some of the points discussed are the characteristics (quasicon-stancy of the local energies, size, number of points) of the sampling region to be chosen, the dependence on the starting function, the precision of the calculations, and the excellent behaviour of the predicted function (by comparison to an accurate function).
| Type: | Article |
|---|---|
| Title: | Molecular Schrodinger-Riccati calculations. Test for the hydrogen-ion molecule |
| Keywords: | Schrodinger-Riccati equation, hydrogen-ion molecule, local energy |
| UCL classification: | UCL > Provost and Vice Provost Offices UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering |
| URI: | http://discovery.ucl.ac.uk/id/eprint/71794 |
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