TY - JOUR
T1 - A theoretical investigation on the Cr(H2O)n 0,1+(n=1-4) clusters by density functional theory methods
AU - Han, Ju Guang
AU - Morales, Jorge A.
N1 - Copyright:
Copyright 2005 Elsevier B.V., All rights reserved.
PY - 2005/12/9
Y1 - 2005/12/9
N2 - The first systematic study of the Cr(H2O)n0,1+(n=1-4) series of clusters is herein presented at the level of the unrestricted DFT B3LYP level in conjunction with electron core potential basis sets. The present structures are relevant for laser-induced and laser-ablation syntheses of chromium compounds, and also for fundamental spectroscopy studies of metal-bearing species in the gas phase. Calculated properties include optimal geometries, total energies, bond lengths, bond angles, natural orbital analysis charges, hydration dissociation energies, and HOMO-LUMO gaps inter alia. Present results reveal a strict correlation between the clusters total energy and their spin state. Except for Cr(H2O)40+, the most stable clusters in each Cr(H2O)n0,1+(n=1-4) series are high-spin states. Comparisons with a few available theoretical results show good agreement.
AB - The first systematic study of the Cr(H2O)n0,1+(n=1-4) series of clusters is herein presented at the level of the unrestricted DFT B3LYP level in conjunction with electron core potential basis sets. The present structures are relevant for laser-induced and laser-ablation syntheses of chromium compounds, and also for fundamental spectroscopy studies of metal-bearing species in the gas phase. Calculated properties include optimal geometries, total energies, bond lengths, bond angles, natural orbital analysis charges, hydration dissociation energies, and HOMO-LUMO gaps inter alia. Present results reveal a strict correlation between the clusters total energy and their spin state. Except for Cr(H2O)40+, the most stable clusters in each Cr(H2O)n0,1+(n=1-4) series are high-spin states. Comparisons with a few available theoretical results show good agreement.
KW - Chromium-water clusters
KW - Density functional theory
KW - Electron core potential
KW - Van der Waals interactions
UR - http://www.scopus.com/inward/record.url?scp=28544441734&partnerID=8YFLogxK
U2 - 10.1016/j.theochem.2005.09.006
DO - 10.1016/j.theochem.2005.09.006
M3 - Article
AN - SCOPUS:28544441734
VL - 756
SP - 55
EP - 61
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
SN - 0166-1280
IS - 1-3
ER -