Theory of Electronic, Atomic, and Molecular Calculations,
Abstract
The general approach is to develop computational methods that are quantitative in the sense of being based on the exact formal theory of the processes considered, and are practicable, in the sense of being capable of implementation on digital computers at the present level of technology. For atom-molecule scattering, a new method is being developed that extends a recent theory of the action constants of nonseparable dynamical systems to collision problems. For electron-molecule scattering, a new method for treating vibrational and rotational excitation has been developed, formal theoretical relations needed in detailed applications of this method are being derived, and a new variational approach to quantitative fixed-nuclei calculations is being planned for practical implementation. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 01, 1980
- Accession Number
- ADA082891
Entities
People
- Robert K. Nesbet
Organizations
- International Business Machines Corporation (Armonk, NY)