The molecular structure of niobium pentachloride by quantum chemical calculations and gas electron diffraction

Authors
Gove, SK Gropen, O Faegri, K Haaland, A Martinsen, KG Strand, TG Volden, HV Swang, O
Citation
Sk. Gove et al., The molecular structure of niobium pentachloride by quantum chemical calculations and gas electron diffraction, J MOL STRUC, 486, 1999, pp. 115-119
Citations number
37
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
00222860 → ACNP
Volume
486
Year of publication
1999
Pages
115 - 119
Database
ISI
SICI code
0022-2860(19990810)486:<115:TMSONP>2.0.ZU;2-1
Abstract
The molecular structure of NbCl5 was determined experimentally by gas elect ron diffraction and computationally by structure optimisation of D-3h model s. The bond distances obtained by ab initio calculations with very large ba sis sets, relativistic effects included through the one-electron Douglas-Kr oll method and all electrons correlated at the MP2 level and by gas electro n diffraction are: (calc/exp) Nb-Cl-ax = 230.7/230.6(5) pm and Nb-Cl-eq = 2 27.0/227.5(4) pm. (C) 1999 Elsevier Science B.V. All rights reserved.