THE CHEMICAL HAMILTONIAN APPROACH FOR INFINITE CHAINS

Authors
MAYER I RATHER G SUHAI S
Citation
I. Mayer et al., THE CHEMICAL HAMILTONIAN APPROACH FOR INFINITE CHAINS, Chemical physics letters, 270(1-2), 1997, pp. 211-216
Citations number
14
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
270
Issue
1-2
Year of publication
1997
Pages
211 - 216
Database
ISI
SICI code
0009-2614(1997)270:1-2<211:TCHAFI>2.0.ZU;2-S
Abstract
The basis set superposition error problem in infinite chains is handle d by the chemical Hamiltonian approach. The respective modified polyme r Hartree-Fock equations are derived and sample calculations are prese nted for infinite chains of HF and water molecules. (C) 1997 Elsevier Science B.V.