ELECTRON CORRELATION AND THE STRUCTURE OF 1-HYDROTRIOXY AND 2-HYDROTRIOXY - AN AB-INITIO AND DENSITY-FUNCTIONAL APPROACH

Authors
VINCENT MA HILLIER IH BURTON NA
Citation
Ma. Vincent et al., ELECTRON CORRELATION AND THE STRUCTURE OF 1-HYDROTRIOXY AND 2-HYDROTRIOXY - AN AB-INITIO AND DENSITY-FUNCTIONAL APPROACH, Chemical physics letters, 233(1-2), 1995, pp. 111-114
Citations number
22
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
233
Issue
1-2
Year of publication
1995
Pages
111 - 114
Database
ISI
SICI code
0009-2614(1995)233:1-2<111:ECATSO>2.0.ZU;2-B
Abstract
The predicted structures of the 1- and 2-hydrotrioxy radical are simil ar at the Brueckner doubles and density functional (B-LYP) levels of t heory, but differ from those found using ab initio methods employing a lower level of electron correlation.