A thermochemical test of nonbonded interaction potentials |
| |
| Authors: | T.M. Birshtein A.N. Goryunov |
| |
| Affiliation: | Institute of Macromolecular Compounds, Academy of Sciences of the U.S.S.R., Leningrad 199004 U.S.S.R. |
| |
| Abstract: | The energy of the geometric isomerisation of butene-2 was calculated, using different sets of semi-empirical nonbonded interaction potentials. Of the potential functions studied, those suggested by the authors and used by Scheraga were quite successful in reproducing the experimental result. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
