Potential energy curve of the X2 Sigma(u)+ resonance state of F(2)(-) computed by CAP/CI

Citation
M. Ingr et al., Potential energy curve of the X2 Sigma(u)+ resonance state of F(2)(-) computed by CAP/CI, J PHYS B, 32(19), 1999, pp. L547-L556
Citations number
11
Categorie Soggetti
Physics
Journal title
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
ISSN journal
09534075 → ACNP
Volume
32
Issue
19
Year of publication
1999
Pages
L547 - L556
Database
ISI
SICI code
0953-4075(19991014)32:19<L547:PECOTX>2.0.ZU;2-J
Abstract
Calculations of resonance energies and widths of the X-2 Sigma(u)(+) state of F-2(-) were carried out. Configuration interaction was used to solve the Schrodinger equation for a molecular electronic Hamiltonian augmented by a complex absorbing potential (CAP/CI). Several technical aspects of this me thod are briefly discussed. The crossing point of the anionic curve of this state with the ground state of F-2 is determined as the point where the re sonance width vanishes. Based on this, the electron affinity of atomic fluo rine is reproduced with satisfactory precision. Finally, our results are co mpared to those of several preceding studies and an outlook to further cont inuation of this project is given.