Ab initio quantum chemical calculations of geometry and vibrational frequencies of chlorine heptoxide
β Scribed by S Parthiban; B.N Raghunandan; R Sumathi
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 409 KB
- Volume
- 51
- Category
- Article
- ISSN
- 1386-1425
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π SIMILAR VOLUMES
Geometry optimizations are performed for three isomers of C2o, namely the ring, bowl (corannulene-like), and cage (fullerene-like) configurations, using both the local density functional approximation (LDA), and gradient-corrected density functional theory (BLYP). The BLYP results confirm the previo
## Abstract High level correlated quantum chemical calculations, using MP2 and local MP2 theory, have been performed for conformations of the disaccharide, Ξ²βmaltose, and the trisaccharide, 3,6βdiβ__O__β(Ξ±βDβmannopyranosyl)βΞ±βDβmannopyranose. For Ξ²βmaltose, MP2 and local MP2 calculations using the