Time-dependent density functional study of the electronic potential energy curves and excitation spectrum of the oxygen molecule

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Guan, Jingang; Wang, Fan; Ziegler, Tom; Cox, Hazel;
(2006)

Orbital energies, ionization potentials, molecular constants, potential energy curves, and the excitation spectrum of O(2) are calculated using time-dependent density functional theory (TDDFT) with Tamm-Dancoff approximation (TDA). The calculated negative highest occupi... View more
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