Semi-empirical studies of molecular vibrations:: Part 2 A study of the vibrations of the benzene and perdeutero benzene molecules
β Scribed by J.T. Gleghorn; S. Hadjipavlou; F.W. McConkey
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 746 KB
- Volume
- 31
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The htixvidths 01 the symmetricC-H and C-D stretching modes of liquid C6H6, C6D,. symC6D3H3. p-C6H2D1, P-%%Dz. CgHDg, and C6HsD are reported. Their temperature dependence IS mezvxred in nearly the whole liquid rang There is no coincidence with present rek~~ation theones.
## Abstract The MM2 molecular mechanics force field, as modified for halogens, is able to predict the structures, dipole moments, and energies of the isomers of benzene hexachloride. For benzene tetrachloride and naphthalene tetrachloride the field exaggerates the stability of conformers with axial
## AbSl?2lCt The benzene...A.rr cluster was studied by constant energy molecular dynamics simulations. Three different types of intermolecular potential were used; two were based on ab initio data, and the third is the standard empirical6-12 Lennard-Jones potential. The relative populations of the