Study of molecular orbitals in momentum space

Citation
Lf. Errea et al., Study of molecular orbitals in momentum space, INT J QUANT, 86(1), 2002, pp. 46-58
Citations number
11
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
ISSN journal
00207608 → ACNP
Volume
86
Issue
1
Year of publication
2002
Pages
46 - 58
Database
ISI
SICI code
0020-7608(20020105)86:1<46:SOMOIM>2.0.ZU;2-2
Abstract
Molecular orbitals are presented in configuration and momentum representati ons. We propose to minimize large oscillations present in calculated moment um wavefunctions by cancelling position factor phases. We illustrate the di stortion introduced by different electron translation factors and show cont inuum states and dynamical wavefunctions in momentum coordinates. (C) 2002 John Wiley & Sons, Inc.