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• W2103161075 abstract "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." @default.
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• W2103161075 date "1993-03-13" @default.
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• W2103161075 title "Quantum field theoretical methods in chemically bonded systems. V. Potential energy curves for N2(X1?g+) ? 2N (4S)" @default.
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• W2103161075 doi "https://doi.org/10.1002/qua.560480845" @default.
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