A METHOD TO CALCULATE VIBRATIONAL FREQUENCY-SHIFTS IN HETEROCLUSTERS - APPLICATION TO N-2(-HE-N())

Authors
BROWN DFR GREGORY JK CLARY DC
Citation
Dfr. Brown et al., A METHOD TO CALCULATE VIBRATIONAL FREQUENCY-SHIFTS IN HETEROCLUSTERS - APPLICATION TO N-2(-HE-N()), Journal of the Chemical Society. Faraday transactions, 92(1), 1996, pp. 11-15
Citations number
32
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
Journal title
Journal of the Chemical Society. Faraday transactions → ACNP
ISSN journal
09565000
Volume
92
Issue
1
Year of publication
1996
Pages
11 - 15
Database
ISI
SICI code
0956-5000(1996)92:1<11:AMTCVF>2.0.ZU;2-3
Abstract
A method is proposed whereby vibrational frequency shifts can be calcu lated in weakly bound heteroclusters and is applied to the ionic N-2()-He-n clusters. We use diffusion Monte Carlo to simulate the 3n degre es of freedom of the N-2(+)-He-n interactions while the N-N vibrationa l motion is solved by an adiabatic method. In addition, we report mini mum energy structures, vibrationally averaged structures and binding e nergies for N-2(+)-He-n clusters for n = 1-12.