title: The von Neumann basis in non-Cartesian coordinates: application to floppy triatomic molecules.
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.
authors.affiliation: Department of Chemical Physics, Weizmann Institute of Science, Rehovot 76100, Israel.
authors.forename: Asaf
authors.initials: A
authors.lastname: Shimshovitz
authors.affiliation: Department of Chemistry, New York University, New York, New York 10003, USA.
authors.forename: Zlatko
authors.initials: Z
authors.lastname: Bačić
authors.affiliation: Department of Chemical Physics, Weizmann Institute of Science, Rehovot 76100, Israel.
authors.forename: David J
authors.initials: DJ
authors.lastname: Tannor