Origin of Metastability in Energetic Species

摘要

The principal focus of this research program is the electronic structure aspects of nonadiabatic processes related to the stability, formation and detection of high energy density materials (HEDMs). During the current grant our work has focused on metal doped hydrogen as cyrogenic fuels. These studies were enabled by a unique system of computer codes, the BROOKLYN programs, that provide advanced capabilities for the study of the electronic structure aspects of spin-conserving and spin-nonconserving electronically nonadiabatic processes and have permitted us to make significant contributions in this area of chemistry. Our most significant algorithmic accomplishment in this grant period has been the development of algorithms for locating intersections of distinct seams of conical intersections. These algorithms proved invaluable in analyzing the seams of conical intersection in Al+H2, B+H2 and C+H2 which are relevant to the kinetic stability of the corresponding van der Waals species in cryogenic H2. We have also investigated the stability, and lifetime with respect to spin- nonconserving radiationless decay of the C2D state of BAr and BNe and the B3P state of CAr. These studies of metal rare gas bonding support the experimental work of P. J. Dagdigian on the detection of metal-rare gas complexes (AD-A342 527, AD-A334 797, AD-A290 285, and AD-A294 158) and the work of P. Langhoff on the spectral theory (PB-258573 and PB-262278).