A potential energy surface is constructed for the ground electronic state of cyclic- based on three-dimensional spline interpolation of ab initio points. The vibrational states of this molecular ion are calculated in the range up to using hyperspherical coordinates and the coupled-channel (sector-adiabatic) approach. All the vibrational states are analyzed and assigned. The Franck-Condon overlaps of these states with the vibrational states of the neutral are calculated to predict the photoelectron spectrum of cyclic-. Peak intensities are governed by the nodal structure of the vibrational wave functions and reflect the large geometric phase effect predicted for cyclic-. Experimental validation may shed light on the existence of this elusive molecule and confirm the magnitude of the geometric phase effect.
Skip Nav Destination
Article navigation
28 August 2006
Research Article|
August 24 2006
The photoelectron spectrum of elusive cyclic- and characterization of the potential energy surface and vibrational states of the ion
Dmitri Babikov;
Dmitri Babikov
a)
Chemistry Department,
Marquette University
, Milwaukee, Wisconsin 53201-1881
Search for other works by this author on:
Vadim A. Mozhayskiy;
Vadim A. Mozhayskiy
Department of Chemistry,
University of Southern California
, Los Angeles, California 90089-0482
Search for other works by this author on:
Anna I. Krylov
Anna I. Krylov
Department of Chemistry,
University of Southern California
, Los Angeles, California 90089-0482
Search for other works by this author on:
a)
Author to whom correspondence should be addressed. Electronic mail: dmitri.babikov@mu.edu
J. Chem. Phys. 125, 084306 (2006)
Article history
Received:
May 16 2006
Accepted:
July 13 2006
Citation
Dmitri Babikov, Vadim A. Mozhayskiy, Anna I. Krylov; The photoelectron spectrum of elusive cyclic- and characterization of the potential energy surface and vibrational states of the ion. J. Chem. Phys. 28 August 2006; 125 (8): 084306. https://doi.org/10.1063/1.2335437
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Sign in via your Institution
Sign in via your InstitutionPay-Per-View Access
$40.00