“Electronic Structure Studies of Surface Chemistry Using Embedded Cluster Models”
Krishnan Raghavachari, Indiana University
Modern quantum chemical methods can be used to investigate many properties of novel molecules and materials with predictive power. We have developed a hierarchy of new embedded cluster models for more accurate and realistic simulations. Electronic structure studies using these cluster models have been performed to investigate a variety of problems involving materials chemistry. The structure-property relationships that emerge from these studies are illustrated with particular emphasis on silicon and compound semiconductor surface chemistry. This talk will present recent examples from our structural and mechanistic studies focusing on understanding surface chemical processes. Recent examples using our results to provide assignments and novel interpretations of experimental spectroscopic observations will be discussed.
Krishnan Raghavachari received his PhD in 1981 from Carnegie-Mellon University, where he worked with John. A. Pople. He joined Bell Labs as a research scientist in 1981 and received the Distinguished Researcher Award there in 1987. He joined Indiana University as a professor of chemistry in 2002.
He is perhaps best known for his work on the development and applications of electron correlation techniques in computational quantum chemistry. His work covers a broad spectrum of problems ranging from chemical bonding in small clusters to computational investigations of semiconductor and nanoscale materials. His group has most recently also focused on the development of new electronic embedding methods in quantum chemistry and the development of accurate methods for theoretical thermochemistry.