Abstract
Ab initio molecular dynamics at the RHF/3-21G level have been performed to study interconversion pathways (bond rotation and ring inversion) of the protonated β-ionone Schiff base. Starting with different stationary points on the Born - Oppenheimer potential energy surface, the trajectories are followed for 2100 fs. A perfunctory analysis of the reaction pathways reveals a dynamical behavior in agreement with classical expectations.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 141-145 |
| Number of pages | 5 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 75 |
| Issue number | 3 |
| DOIs | |
| State | Published - 1999 |
| Externally published | Yes |
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry
Keywords
- Ab initio molecular dynamics
- Bacteriorhodopsin
- Protonated β-ionone schiff base
- Rhodopsin
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