Two complementary models of the hindered rotation of interstitial H2 in a nanotube bundle are presented. Both models employ traditional approximations concerning the force laws, supplemented by results of ab initio calculations of the electrostatic field. The models yield similar results, consistent with the experimental observation of a large rotational barrier.
|Original language||English (US)|
|Number of pages||5|
|Journal||Journal of Chemical Physics|
|State||Published - Jan 22 2002|
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry