Calculating splittings between energy levels of different symmetry using path-integral methods

E. Mat́yus, Stuart C. Althorpe

Research output: Article

10 Citations (Scopus)

Abstract

It is well known that path-integral methods can be used to calculate the energy splitting between the ground and the first excited state. Here we show that this approach can be generalized to give the splitting patterns between all the lowest energy levels from different symmetry blocks that lie below the first-excited totally symmetric state. We demonstrate this property numerically for some two-dimensional models. The approach is likely to be useful for computing rovibrational energy levels and tunnelling splittings in floppy molecules and gas-phase clusters.

Original languageEnglish
Article number114109
JournalThe Journal of Chemical Physics
Volume144
Issue number11
DOIs
Publication statusPublished - márc. 21 2016

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ASJC Scopus subject areas

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

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