Theoretical approaches to metal chemistryTheoretical calculations on metals ranging from very accurate ab initio studies of diatomic and triatomic systems to model studies of larger clusters are presented. Recent improvements in the representation of one-particle and n-particle spaces have made possible the prediction that Al2 has a 3Pi(u) ground state, even though the 3Sigma(-)g state lies within 200/cm. Results suggest that cluster geometry varies dramatically with cluster size, and that rather large clusters are required before the bulk structure becomes optimal. Al cluster studies show that three-body terms are needed for quantitative agreement with ab initio calculations.
Document ID
19880045622
Acquisition Source
Legacy CDMS
Document Type
Conference Paper
Authors
Bauschlicher, Charles W. (NASA Ames Research Center Moffett Field, CA, United States)
Langhoff, Stephen R. (NASA Ames Research Center Moffett Field, CA, United States)
Partridge, Harry (NASA Ames Research Center Moffett Field, CA, United States)
Halicioglu, Timur (Stanford University CA, United States)
Taylor, Peter R. (Eloret Institute Sunnyvale, CA, United States)