DENSITY-FUNCTIONAL CALCULATIONS OF VAN-DER-WAALS CLUSTERS - NEN2-STUDY( AS A CASE)

Authors
SUBRAMANIAN V VENKATESH K PRABHA DM RAMASAMI T
Citation
V. Subramanian et al., DENSITY-FUNCTIONAL CALCULATIONS OF VAN-DER-WAALS CLUSTERS - NEN2-STUDY( AS A CASE), Chemical physics letters, 276(1-2), 1997, pp. 9-12
Citations number
32
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
276
Issue
1-2
Year of publication
1997
Pages
9 - 12
Database
ISI
SICI code
0009-2614(1997)276:1-2<9:DCOVC->2.0.ZU;2-P
Abstract
Hybrid density functional theory (DFT) methods have been employed to i nvestigate the binding energy and geometry of the Van der Waals cluste r NeN2+. The results are compared with MP2 computations. DFT predicts a large binding energy for the cluster as compared to the MP2 calculat ion. (C) 1997 Elsevier Science B.V.