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 - Funding Information:
The authors are indebted to Dr Buddhadev Maiti and Dr Yunan Yan (both at Texas Tech University) for their valuable and kindly assistance during the preparation of this manuscript for publication. This research was supported in part by The Robert A. Welch Foundation grant D-1539 and by and award from the Research Corporation. Also, acknowledgement is made to the donors of The American Chemical Society Petroleum Research fund for partial support of this research.
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 -