Accession Number:

ADA183976

Title:

A Strategy to Determine the Transition State of an Electron Transfer Reaction.

Descriptive Note:

Technical rept.,

Corporate Author:

OAKLAND UNIV ROCHESTER MICH DEPT OF CHEMISTRY

Personal Author(s):

• Schmidt,P. P.
• Blum,Lesser

Report Date:

1987-08-05

Pagination or Media Count:

20.0

Abstract:

The electron involved in an electron transfer reaction are represented as a wavepacket expanded in a limited basis set of appropriate functions. Saddle point optimization to determine the transition state involves moving the center of gravity of the wavepacket together with the atoms of the molecular framework.

Descriptors:

• *ELECTRON TRANSFER
• *MOLECULAR ELECTRONICS
• *ELECTRON TRANSITIONS
• ATOMS
• ELECTRONS
• TRANSFER
• CENTER OF GRAVITY
• WAVE PACKETS

Subject Categories:

• Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE