A novel parametrization scheme for classical and quantum mechanical simulations of large, floppy molecular systems

Andrea Miani, Paolo Carloni, Simone Raugei

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)230-235
Number of pages6
JournalChemical Physics Letters
Volume427
Issue number1-3
DOIs
Publication statusPublished - Aug 18 2006

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Potential energy surfaces
potential energy
Proton transfer
Taylor series
Malondialdehyde
series expansion
Oxides
Hydrogen bonds
simulation
hydrogen bonds
acids
protons
oxides
Monte Carlo simulation
picolinic acid

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 journalArticle

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