Göteborgs universitets publikationer

# Note: Modification of the Gay-Berne potential for improved accuracy and speed

Författare och institution:
Rasmus Persson (Institutionen för kemi och molekylärbiologi)
Journal of Chemical Physics, 136 ( 22 ) s. 226101
ISSN:
0021-9606
Publikationstyp:
Publiceringsår:
2012
Språk:
engelska
Fulltextlänk:
Sammanfattning (abstract):
A modification of the Gay-Berne (GB) potential is proposed which is about 10\% to 20\% more speed efficient and statistically more accurate in reproducing the energy of interaction of two linear Lennard-Jones tetratomics when averaged over all orientations. For the special cases of end-to-end and side-by-side configurations, the new potential is equivalent to the GB one. A simple generalization to dissimilar particles of $D_{\infty h}$ symmetry is presented but does not retain the superior agreement with respect to its GB counterpart, except at close range.
Ämne (baseras på Högskoleverkets indelning av forskningsämnen):
NATURVETENSKAP ->
Kemi ->
Fysikalisk kemi ->
Kemisk fysik
Postens nummer:
158684