The von Neumann basis in non-Cartesian coordinates: Application to floppy triatomic molecules

Asaf Shimshovitz, Zlatko Bačić, David J. Tannor

Research output: Contribution to journalArticle

Abstract

We extend the periodic von Neumann basis to non-Cartesian coordinates. The bound states of two isomerizing triatomic molecules, LiCN/LiNC and HCN/HNC, are calculated using the vibrational Hamiltonian in Jacobi coordinates. The phase space localization of the basis functions leads to a flexible and accurate representation of the Hamiltonian. This results in significant savings compared to a basis localized just in coordinate space. The favorable scaling of the method with dimensionality makes it promising for applications to larger systems.

Original languageEnglish (US)
Article number234106
JournalJournal of Chemical Physics
Volume141
Issue number23
DOIs
StatePublished - Dec 21 2014

ASJC Scopus subject areas

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

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