(HX)(2) SPECIES (X = F THROUGH AT) IN THE GROUPS OF THE PERIODIC SYSTEM - MP2 AND CCSD(T) AB-INITIO QUANTUM-CHEMICAL CALCULATIONS

Authors
BURDA JV HOBZA P ZAHRADNIK R
Citation
Jv. Burda et al., (HX)(2) SPECIES (X = F THROUGH AT) IN THE GROUPS OF THE PERIODIC SYSTEM - MP2 AND CCSD(T) AB-INITIO QUANTUM-CHEMICAL CALCULATIONS, Chemical physics letters, 288(1), 1998, pp. 20-24
Citations number
17
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
288
Issue
1
Year of publication
1998
Pages
20 - 24
Database
ISI
SICI code
0009-2614(1998)288:1<20:(S(=FT>2.0.ZU;2-J
Abstract
(XH)(2) species (X = F through At) were studied ab initio using the CC SD(T) and MP2 procedures. All-electron calculations were performed for X = F, Cl and Br while average relativistic effective potentials were used consistently for all the halogens. All (HX)(2) structures an H-b onded; the HX...XH structures are less stable. (C) 1998 Elsevier Scien ce B.V. All rights reserved.