Valence States of BeO Feynman's Way

✍ Scribed by Thomas E. Sorensen; Walter B. England

• Publisher: John Wiley and Sons
• Year: 2000
• Tongue: English
• Weight: 582 KB
• Volume: 76
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(2000)76:2<259::aid-qua15>3.0.co;2-f

✦ Synopsis

Energy curves are computed by adding a second-order Feynman diagram to a zero of energy. Third order confirms the goodness of second order. The zero of energy includes charge transfer and polarization. It is an average of a limited configuration-mixing model. Evaluation of diagrams requires one set of model orbitals for all valence states, one set of probability amplitudes for all valence states, and two parameters for each valence state. Parameters are evaluated with the zero of energy. Spectroscopic constants and excitation and dissociation energies approach limits of the Ž . chosen basis set. Average maximum errors between second order and experiment for Ž . Ž . Ž . Ž . X, a, A, and B are 0.9 2.1 pm for R ; 17 31 kJrmol for D ; 2 6 kJrmol for T ; 35 45 e e e y1 Ž . cm for ; and 9 21 kJrmol for T . Frequencies and bond distances for C do not e ϱ match any calculated for a single state.