THE STRUCTURE OF TRINIOBIUM DINITRIDE FROM ZERO ELECTRON KINETIC-ENERGY PHOTOELECTRON-SPECTROSCOPY AND DENSITY-FUNCTIONAL CALCULATIONS

Authors
YANG DS ZGIERSKI MZ BERCES A HACKETT PA MARTINEZ A SALAHUB DR
Citation
Ds. Yang et al., THE STRUCTURE OF TRINIOBIUM DINITRIDE FROM ZERO ELECTRON KINETIC-ENERGY PHOTOELECTRON-SPECTROSCOPY AND DENSITY-FUNCTIONAL CALCULATIONS, Chemical physics letters, 277(1-3), 1997, pp. 71-78
Citations number
32
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
277
Issue
1-3
Year of publication
1997
Pages
71 - 78
Database
ISI
SICI code
0009-2614(1997)277:1-3<71:TSOTDF>2.0.ZU;2-F
Abstract
Zero electron kinetic energy photoelectron spectra are reported for Nb 3N2. The geometry of the cluster was determined by comparing the exper iments with density functional and Franck-Condon factor calculations, Both the neutral and cation have a three dimensional C-2v symmetry wit h each of the two nitrogen bridging two niobium atoms of the metal iso sceles triangle. The symmetric deformation of niobium vibrations in th e ion has a frequency of 257 cm(-1). The asymmetric niobium stretching of the ion is 17 cm(-1) larger than that of the neutral. Bonding betw een niobium and nitrogen is stronger in the ion than in the neutral. ( C) 1997 Elsevier Science B.V.