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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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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