Accession Number : ADA322014

Title :   Energy and Chemical Change.

Descriptive Note : Final rept. 1 Mar 93-28 Feb 97,

Corporate Author : RICE UNIV HOUSTON TX DEPT OF CHEMISTRY

Personal Author(s) : Kinsey, James L. ; Levine, Raphael D.

PDF Url : ADA322014

Report Date : 28 FEB 1997

Pagination or Media Count : 4

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.

Descriptors :   *ENERGY, *CHEMICAL BONDS, *CHEMICAL ANALYSIS, *ADIABATIC CONDITIONS, ELECTRONICS, TEMPERATURE, QUANTUM CHEMISTRY, AIR, DYNAMICS, COMBUSTION, NUMERICAL INTEGRATION, PRESSURE, BONDING, NUCLEAR ENERGY.

Subject Categories : Physical Chemistry
      Quantum Theory and Relativity
      Organic Chemistry
      Thermodynamics

Distribution Statement : APPROVED FOR PUBLIC RELEASE