Theoretical photoabsorption spectrum of Ar-3(+)

Citation
Nl. Doltsinis et Pj. Knowles, Theoretical photoabsorption spectrum of Ar-3(+), CHEM P LETT, 301(3-4), 1999, pp. 241-247
Citations number
33
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
301
Issue
3-4
Year of publication
1999
Pages
241 - 247
Database
ISI
SICI code
0009-2614(19990226)301:3-4<241:TPSOA>2.0.ZU;2-Z
Abstract
We have calculated the photoabsorption spectrum at 0 K of Ar-3(+) within th e framework of the diatomics-in-molecules (DIM) method using highly accurat e diatomic potential energy curves. Both the wavelength of the visible abso rption maximum and its corresponding absolute cross-section are predicted i n agreement with the experimental data. Finite temperature Monte Carlo simu lations have been carried out in order to reproduce the experimental UV abs orption band. (C) 1999 Elsevier Science B.V. All rights reserved.