Résumé
Ab initio FSGO-CO calculations on two conformations of polyethylene demonstrate the importance of taking long-range coulombic interactions into account. The FSGO basis set proves to be useful for semi-quantitative predictions on geometries and electronic structures of saturated hydrocarbon polymers. A comparison between the valence XPS spectrum of polyethylene and the computed electronic density of states is reported.
langue originale | Anglais |
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Pages (de - à) | 109-118 |
Nombre de pages | 10 |
journal | Chemical physics |
Volume | 45 |
Numéro de publication | 1 |
Les DOIs | |
Etat de la publication | Publié - 1980 |