COMPENDIUM OF AB INITIO CALCULATIONS OF MOLECULAR ENERGIES AND PROPERTIES.
Abstract
The number of ab initio molecular electronic calculations has increased dramatically in the last few years. Both the practitioners and other interested students of the results of the calculations have found it increasingly difficult to determine the present status of these calculations. This compendium references the work from 1960 to the present and abstracts from the mass of data the best values for several observable properties including the total energy, dissociation energy, electron affinity, spectroscopic constants, electric moments, field gradients, polarizabilities, and magnetic constants. In order to provide an insight into molecular electronic structure tables of orbital energies are also included. These tables are meant to direct attention to the successes and failures of the calculations by compiling a large percentage of the best results in a reasonably compact form. Its usefulness will be limited in time by rapid advance in the field. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 01, 1967
- Accession Number
- AD0665245
Entities
People
- Morris Krauss
Organizations
- National Institute of Standards and Technology