U.S.-Korea Cooperative Research on Effective Hamiltonian Theories of Molecular Electronic Structure

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This award provides funds to permit Dr. Karl F. Freed, Department of Chemistry, University of Chicago, to pursue with Dr. Hosung Sun, Department of Chemistry, Pusan National University, for 24 months, a program of cooperative research on effective Hamiltonian theories of molecular electronic structure. Their research formerly was supported under NSF Grant No. INT-8713123. These scientists and members of their research groups will continue their treatment of effective operators for properties other than energy in order to provide a more sensitive test of the utility of ab initio quasidegenerate many-body perturbation methods (QDMBPT). They will continue to develop the necessary methods for calculating dipole moments, transition dipoles, diagonal and off-diagonal spin-orbit couplings, other nonadiabatic couplings, relativistic corrections, etc. The ab initio and semiempirical theories of molecular electronic structure provide two distinct approaches to determining the relationship between observed properties and electronic structure. The present project is an ab initio attempt to develop the mathematical tools with which molecular properties can be calculated. The two scientists bring complementary skills to bear on the collaborative research. Dr. Freed will provide much of the formal input, the connections with semiempirical methods, and the students to do some of the programming and carry out the applications. Dr. Sun will supervise the sophisticated aspects of algorithm and code development, with some contributions to formal theory and applications. Their past collaboration has been highly successful. This project is relevant to the objectives of the U.S.-Korea Cooperative Science Program which seeks to increase the level of cooperation between U.S. and Korean scientists and engineers through the exchange of scientific information, ideas, skills, and techniques and through collaboration on problems of mutual benefit. Korean participation in the project is supported by the Korea Science and Engineering Foundation (KOSEF).