Citation
Rf. Bishop et al., Simple accurate coupled cluster results for the linear E circle times e pseudo-Jahn-Teller effect, J CHEM PHYS, 113(10), 2000, pp. 4008-4015
Citations number
45
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606
→ ACNP
Volume
113
Issue
10
Year of publication
2000
Pages
4008 - 4015
Database
ISI
SICI code
0021-9606(20000908)113:10<4008:SACCRF>2.0.ZU;2-6
Abstract
Using the coupled cluster method (CCM), we present a simple accurate calcul
ation for the energies of the ground- and first excited states of the linea
r E x e Jahn-Teller and pseudo-Jahn-Teller Hamiltonians. From the solution
of a single transcendental equation, we obtain results with a maximal error
of 1.2%. These results are notably better than previous results obtained b
oth via the CCM and other many-body approximations. (C) 2000 American Insti
tute of Physics. [S0021-9606(00)30409-3].