A non-perturbative open-shell theory for atomic and molecular systems: Application to transbutadiene
D Mukherjee R K Moitra A Mukhopadhyay
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A non-perturbative theory is proposed in this article in which an energy independent effective Hamiltonian is obtained for open-shell systems. We have given a diagrammatic version of theory to facilitate the analysis of the problem. The theory has been applied to a model 4-π electron problem, for calculating the lowestπ-π* singlet and triplet energy levels of transbutadiene. Comparison with full Cl calculation indicates the excellent workability of the theory.
D Mukherjee1 R K Moitra2 A Mukhopadhyay2
Volume 96, 2022
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