✦ LIBER ✦
Bond distance inversion in the equilibrium geometry of the coupled tricyclo[3.1.0.02,6]hexyl molecule C12H14. A puzzling problem in molecular structure
✍ Scribed by Yaoming Xie; Henry F. Schaefer III
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 265 KB
- Volume
- 168
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The equilibrium geometry of the title compound has been completely optimized via ab initio quantum mechanical methods using basis sets as large as double-zeta plus polarization (DZ t P) functions, i.e. C( 9~5~1 d/4s2pl d), H (4slp/2slp). As hypothe-