Molekülmechanik - Beispiele zur Energieberechnung
Molekülmechanik: Grid-Rechnung von n-Pentan
- Tab.1
- Konformationen der Minima
| g-g+ θ1 = 300° θ2 = 300° C2-Symmetrie | ag+ θ1 = 180° θ2 = 300° | g+g+ θ1 = 60° θ2 = 300° CS-Symmetrie | |
| g-a θ1 = 300° θ2 = 180° | aa θ1 = 180° θ2 = 180° C2v-Symmetrie | g+a θ1 = 60° θ2 = 180° | |
| g-g- θ1 = 300° θ2 = 60° CS-Symmetrie | ag- θ1 = 180° θ2 = 60° | g+g- θ1 = 60° θ2 = 60° C2-Symmetrie |
