Abstract
We present an algorithm aimed at efficiently representing analytical full dimensional ab initio potential energy surfaces for floppy molecular systems. By introducing a new set of coordinates, we can define large amplitude displacements in one or more dimensions. Then, we use a general representation of the full dimensional potential energy surface based on a Taylor-like series expansion. Classical and quantum mechanical Path Integral Monte Carlo simulations on proton transfer in malonaldehyde and strong hydrogen bond in picolinic acid N-oxide establish the accuracy of our analytical representation and of our interpolating schemes.
| Original language | English |
|---|---|
| Pages (from-to) | 230-235 |
| Number of pages | 6 |
| Journal | Chemical Physics Letters |
| Volume | 427 |
| Issue number | 1-3 |
| DOIs | |
| Publication status | Published - Aug 18 2006 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Miani, A., Carloni, P., & Raugei, S. (2006). A novel parametrization scheme for classical and quantum mechanical simulations of large, floppy molecular systems. Chemical Physics Letters, 427(1-3), 230-235. https://doi.org/10.1016/j.cplett.2006.06.063