Heisenberg Hamiltonian for poly-ynes. Extraction and tests

Authors
Ghailane, R Malrieu, JP Maynau, D
Citation
R. Ghailane et al., Heisenberg Hamiltonian for poly-ynes. Extraction and tests, J PHYS CH A, 105(13), 2001, pp. 3365-3370
Citations number
22
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
105
Issue
13
Year of publication
2001
Pages
3365 - 3370
Database
ISI
SICI code
1089-5639(20010405)105:13<3365:HHFPEA>2.0.ZU;2-3
Abstract
Heisenberg Hamiltonians, with distance-dependent spin couplings and sigma - bond potential, have proved to be very efficient for the treatment of conju gated hydrocarbons. A similar approach is applied to C=C triple bonds. The effective spin couplings are extracted from accurate CI calculations on ace tylene. Tests show that the treatment of poly-ynes gives reliable results. The asymptotic trends of the lowest excited states geometry and energy are discussed.