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 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces
- Condensed Matter Physics
Cite this
A novel parametrization scheme for classical and quantum mechanical simulations of large, floppy molecular systems. / Miani, Andrea; Carloni, Paolo; Raugei, Simone.
In: Chemical Physics Letters, Vol. 427, No. 1-3, 18.08.2006, p. 230-235.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - A novel parametrization scheme for classical and quantum mechanical simulations of large, floppy molecular systems
AU - Miani, Andrea
AU - Carloni, Paolo
AU - Raugei, Simone
PY - 2006/8/18
Y1 - 2006/8/18
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=33746339558&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33746339558&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2006.06.063
DO - 10.1016/j.cplett.2006.06.063
M3 - Article
AN - SCOPUS:33746339558
VL - 427
SP - 230
EP - 235
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -