Theoretical treatment of spin-forbidden and electronically nonadiabatic processes. Methods and applications. Final report, 1 November 1989-31 October 1992

Technical Report · Sun Jan 10 04:00:00 EST 1993

OSTI ID:6430091

Yarkony, D R

This research program focusses on the electronic structure aspects of radiationless decay processes related to the stability and formation of high energy density materials. We have also begun theoretical studies on electronic nonadiabaticity in ion-molecule reactions. These studies are enabled by a unique system of electronic structure algorithms, the BROOKLYN programs, which we have developed over the last decade. These programs provide advanced capabilities for the study of the electronic structure aspects of spin-forbidden and spin-allowed electronically nonadiabatic processes. The methodology we have developed is based exclusively on large scale configuration state function expansions (10(5)-10(6) terms). These methods, which we believe define the state of the art in these areas, have permitted us to make significant contributions to the understanding of electronically nonadiabatic processes. Problems of particular relevance to the high energy density materials program include studies of the stability of the potential energetic species a-N202, tetrahedral N4 and the dication HS2+. We have also initiated a research program in ion-molecule chemistry reporting for the first time a seam of crossings of two states of the same symmetry for the prototypical charge transfer reaction H+ + NO yields H + NO+. Finally a new phase of program development has been initiated with the goal of extending our capabilities for the direct determination of actual/allowed/avoided crossing hyperlines and hyperplanes. The algorithms under development will permit systematic determination of (1) actual/allowed crossing seams passing through a minimum energy crossing point and (2) avoided crossing seams as a function of an arbitrary set of internal coordinates.

• Research Organization: Johns Hopkins Univ., Baltimore, MD (United States). Dept. of Chemistry
• OSTI ID: 6430091
• Report Number(s): AD-A-261596/1/XAB; CNN: AFOSR-90-0051
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ALGORITHMS
ANGULAR MOMENTUM
B CODES
CHALCOGENIDES
COLLISIONS
COMPUTER CODES
DATA
DE-EXCITATION
ELECTRONIC STRUCTURE
ENERGY DENSITY
ENERGY TRANSFER
ENERGY-LEVEL TRANSITIONS
INFORMATION
ION COLLISIONS
ION-MOLECULE COLLISIONS
MATERIALS
MATHEMATICAL LOGIC
MOLECULE COLLISIONS
NITROGEN COMPOUNDS
NITROGEN OXIDES
NUMERICAL DATA
OXIDES
OXYGEN COMPOUNDS
PARTICLE PROPERTIES
RADIATIONLESS DECAY
RESEARCH PROGRAMS
SPIN
THEORETICAL DATA