Density Functional Calculations for Molecules and Clusters — Lin, LinO, Cn
Applications of density functional (DF) methods to molecules and atomic clusters have expanded greatly in recent years. The reasons for this are not hard to find: DF calculations using the local spin density (LSD) approximation are free of adjustable parameters and can be applied to systems where accurate calculations of the many-electron wave function are not yet possible. Furthermore, the use of modifications of the LSD approximation to the exchange-correlation energy has resulted in significant improvements in the calculated formation energies of numerous small molecules . This has helped overcome the long-standing reservations of many in the chemical community, and the DF method has found favor in many applications to larger molecules and clusters.
KeywordsElectron Spin Resonance Cohesive Energy Trigonal Bipyramid Density Functional Calculation Stable Isomer
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