Energy and Chemical Change.
Abstract
This theoretical proposal sought to characterize processes in systems in extreme disequilibrium with special reference to the role of electronically non adiabatic processes. The two major accomplishments are: (1) The demonstration that real chemistry (i.e., bond formation, rearrangements etc). is possible under extreme conditions of temperature and pressure. In particular, it was proposed how air can be made to 'burn'. Private communication (December 1996) from two laboratories are that this process has now been seen. (2) A new physically motivated quantum mechanical computational scheme for treating multi electronic state dynamics has been developed and implemented. For systems of one or two nuclear degrees of freedom, the method has been validated against a numerical integration of the time dependent Shroedinger equation on a grid. The method allows for effective interface with quantum chemical methodology so that one can simultaneously solve for the electronic structure and the nuclear motion. This has already been demonstrated for several systems. Work is continuing on both aspects.
Document Details
- Document Type
- Technical Report
- Publication Date
- Feb 28, 1997
- Accession Number
- ADA322014
Entities
People
- James L. Kinsey
- Raphael D. Levine
Organizations
- Rice University