Accession Number : AD0665245

Title :   COMPENDIUM OF AB INITIO CALCULATIONS OF MOLECULAR ENERGIES AND PROPERTIES.

Descriptive Note : Technical note,

Corporate Author : NATIONAL BUREAU OF STANDARDS WASHINGTON D C INST FOR BASIC STANDARDS

Personal Author(s) : Krauss,Morris

Report Date : DEC 1967

Pagination or Media Count : 153

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)

Descriptors :   (*MOLECULAR ENERGY LEVELS, TABLES(DATA)), MOLECULAR ORBITALS, MOLECULAR PROPERTIES, DISSOCIATION, DIPOLE MOMENTS, QUADRUPOLE MOMENT, POLARIZATION, MOLECULAR SPECTROSCOPY, MAGNETIC PROPERTIES

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE