Accession Number : ADA015856

Title :   Potential Energy Surfaces for Air Triatomics. Volume II. Results of SCF and Preliminary OVC Calculations.

Descriptive Note : Interim rept. Jul-Dec 74,

Corporate Author : NATIONAL BUREAU OF STANDARDS WASHINGTON D C

Personal Author(s) : Fortune,P. J. ; Hopper,D. G. ; Rosenberg,B. J. ; England,W. B. ; Das,G.

Report Date : JUN 1975

Pagination or Media Count : 115

Abstract : Computations at the SCF and MCSCF levels have been made on the vertical excitation energies and some of the ground and excited state potential surfaces of the fifteen air triatomic molecules: water, nitrogen dioxide, ozone, carbon dioxide, nitrous oxide, and their positive and negative ions. The results presented are preliminary for the most part. Their accuracy will be assessed in a later report in which correlation effects will be more extensively examined than that have been in the present report.

Descriptors :   *Molecular orbitals, *Quantum chemistry, Wave functions, Water, Nitrogen oxides, Ozone, Carbon dioxide, Molecular energy levels, Ions, Chemical bonds, Potential energy

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE