Accurate quantum calculation of the bound and resonant rovibrational states of Li- (H2)

Yingsheng Xiao, Bill Poirier

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

In a recent paper [B. Poirier, Chem. Phys. 308, 305 (2005)] a full-dimensional quantum method for computing the rovibrational dynamics of triatomic systems was presented, incorporating three key features: (1) exact analytical treatment of Coriolis coupling, (2) three-body "effective potential," and (3) a single bend angle basis for all rotational states. In this paper, these ideas are applied to the Li- (H2) electrostatic complex, to compute all of the rovibrational bound state energies, and a number of resonance energies and widths, to very high accuracy (thousandths of a wave number). This application is very challenging, owing to the long-range nature of the interaction and to narrow level spacings near dissociation. Nevertheless, by combining the present method with a G4 symmetry-adapted phase-space-optimized representation, only modest basis sizes are required for which the matrices are amenable to direct diagonalization. Several new bound levels are reported, as compared with a previous calculation [D. T. Chang, G. Surratt, G. Ristroff, and G. I. Gellene, J. Chem. Phys. 116, 9188 (2002)]. The resonances exhibit a clear-cut separation into shape and Feshbach varieties, with the latter characterized by extremely long lifetimes (microseconds or longer).

Original languageEnglish
Article number124318
JournalJournal of Chemical Physics
Volume122
Issue number12
DOIs
StatePublished - Mar 22 2005

Fingerprint Dive into the research topics of 'Accurate quantum calculation of the bound and resonant rovibrational states of Li- (H2)'. Together they form a unique fingerprint.

Cite this