Cluster comparison

M. PeUarin, B. Baguenard, J. L. Vialle, J. Lerme, M. Broyer, J. Miller and A. Perez, Evidence for icosahedral atomic shell structure in nickel and cobalt clusters. Comparison with iron clusters , Chem. Phys. Lett. 217 349 (1994). 

Bonacic-Koutecky, V., Burda, J., Mitric, R., Ge, M., Zampella, G. and Fantucci, P. (2002) Density functional study of structural and electronic properties of bimetallic silver - gold clusters Comparison with pure gold and silver clusters./oumol of Chemical Physics, 117, 3120-3131. 

Wanna J, Menapace JA, Bernstein ER (1986) Hydrogen bonded and non-hydrogen bonded van der Waals clusters Comparison between clusters of pyrazine, pyrimidine, and benzene with various solvents. Journal of Chemical Physics 85 1795-1805. 

Evaluation of the Hartree-Fock dispersion (HFD) model as a practical tool for probing intermolecular potentials of small aromatic clusters Comparison of the HFD and MP2 intermolecular potentials68... 

A comment is due regarding the performance of different electronic structure methods for cluster systems. For covalently bound molecules, the available spectroscopic evidence indicates, as was noted above, that the accuracy of the DFT B3LYP and B97 functionals roughly matches that of MP2. For hydrogen-bonded clusters, comparisons that can be made for systems such as (H20) and C1 (H20), (by using the results of Refs. [93,94,103, 104]), show that MP2 is in better accord with experiment than DFT. Such comparisons can be viewed as a spectroscopic test as to which potential surface is more accurate. 

The supennolecule approach is used to study the linear and second-order nonlinear susceptibilities of the 2-methyl-4-nitroaniline ciystal. The packing effects on these properties, evaluated at the time-dependent Hartree-Fock level with the AMI Hamiltonian, are assessed as a function of the size and shape of the clusters. A simple multiplicative scheme is demonstrated to be often reliable for estimating the properties of two- and three-dimensional clusters from the properties of their constitutive one-dimensional arrays. The electronic absorption spectra are simulated at the ZINDO level and used to rationalize the linear and nonlinear responses of the 2-methyl-4-nitroaniline clusters. Comparisons with experiment are also provided as well as a discussion about the reliability of the global approach. 

SO we may reasonably anticipate that we have just n potentially bonding orbitals derived from the n basis (these orbitals spanning subsets within the general P , D etc. functions available for the geometry of the particular cluster). Comparison with the transformations of the a (which give rise to... 

Fock Dispersion (HFD) Model as a Practical Tool for Probing Intermolecular Potentials of Small Aromatic Clusters Comparison of the HFD and MP2 Intermolecular Potentials. 

Photochemistry of AgCl-Water Clusters Comparison with Cl -Water Clusters. 

Muller, T., Vaccaro, R, Balzer, R, and Rubahn, H.-G. (1997). Size dependent optical second harmonic generation from surface bound Na clusters Comparison between experiment and theory. Opt. Comm., 135 103 -108. 

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