This work was supported in part by IBM RSP 3112 and in part by the U.S. Department of the Navy, Space and Naval Warfare Systems Command under Contract N00039-89-C-0001. It was presented, in part, at the Midwest Theoretical Chemistry Conference, Eastc Lansing, Michigan, May 1992.
Quantum field theoretical methods in chemically bonded systems. V. Potential energy curves for N2(X1Σ) 2N (4S)†
Article first published online: 19 OCT 2004
Copyright © 1993 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Supplement: Proceedings of the International Syposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods
Volume 48, Issue Supplement 27, pages 467–478, 13/20 March 1993
How to Cite
Sorensen, T. E., England, W. B. and Silver, D. M. (1993), Quantum field theoretical methods in chemically bonded systems. V. Potential energy curves for N2(X1Σ) 2N (4S). Int. J. Quantum Chem., 48: 467–478. doi: 10.1002/qua.560480845
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 1 JUL 1993
Many-body perturbation theory is applied to the nitrogen triple bond for bond distances ranging from the atomic regime to about 0.6a0 shorter than equilibrium. A full-optimized reaction space model is used to compute orbital spaces with an even-tempered gaussian-type basis set and also with a nominal Bagus–Gilbert Slater-type basis set. Conservation of orbital angular momentum in the atomic regime leads to perturbative theory for Hartree–Fock plus proper dissociation. Angular momentum conservation can also be enforced with a scaled Slater–Condon parameter. Third-order dissociation energies and spectroscopic constants approach limits of the chosen basis sets. © 1993 John Wiley & Sons, Inc.