Scientific article
English

Potential energy surfaces and the multiple scattering (MS) Xα method: a new study of the cases H2O and NH3

Published inJournal of molecular structure, vol. 51, p. 141-144
Publication date1979
Abstract

It is frequently stated, on the basis of early calculations, that the multiple scattering Xα (MS Xα) method is inadequate for the calculation of potential energy surfaces. Indeed, these results have led to equilibrium geometries of linear shape for H2O and of planar form for NH3. These failures, which cast serious doubts on the value of the model in qualitative predictions of conformations, have been ascribed to the important error introduced by the muffin-tin approximation in the calculation of total energies. Furthermore, there is no doubt that the choice of calculation parameters (mainly the radii of atomic spheres) was rather unrealistic in these early studies. However, as substantial improvements have eventually been made to the model through the use of (i), overlapping atomic spheres (a simple way of partly relaxing the muffin-tin approximation), and (ii), a non-empirical procedure of choosing realistic calculation parameters, it seems worthwhile to undertake a new study of the H2O and NH3 potential energy surfaces. This study should indicate whether these developments of the model lead also to an improvement in the prediction of conformations or whether they are only advantageous in electronic structure calculations.

Citation (ISO format)
WEBER, Jacques, GEOFFROY, Michel. Potential energy surfaces and the multiple scattering (MS) Xα method: a new study of the cases H2O and NH3. In: Journal of molecular structure, 1979, vol. 51, p. 141–144. doi: 10.1016/0022-2860(79)80279-3
Main files (1)
Article (Published version)
accessLevelRestricted
Identifiers
Journal ISSN0022-2860
30views
0downloads

Technical informations

Creation12/06/2025 14:13:06
First validation17/06/2025 10:35:29
Update17/06/2025 10:35:29
Status update17/06/2025 10:35:29
Last indexation17/06/2025 10:35:30
All rights reserved by Archive ouverte UNIGE and the University of GenevaunigeBlack