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Research Abstracts Online
January 2009 - March 2010

Main TOC ....... College TOC

Bethel University
College of Arts and Sciences
Department of Chemistry

PI: Rollin A. King

Properties of Molecules in Electronically Excited States

This series of computational projects focuses on the determination of properties of molecules in electronically excited states. The researchers use applications that test the ability of ab initio and density functional methods to accurately determine these properties. One ongoing application is a computational study of electronically excited Coumarin dye molecules, hydrogen-bonded to solvent. Ongoing theoretical development in coupled cluster theory for excited states is intended to provide benchmark values against which more approximate methodologies may be compared. Recently published work of this nature includes high-level computations of the dipole moments of many excited states of furan and pyrrole. Another recent effort has been the characterization by coupled-cluster computations of the potential energy surfaces of many electronic excited state of the allyl radical.

Group Members

Rebecca Carlson, Undergraduate Student
Grant Lindh, Undergraduate Student
Taylor J. Mach, Undergraduate Student