Abstract
High-resolution HeI (584 Å) photoelectron spectra of allene rotationally cooled in a seeded supersonic molecular beam were obtained. Vibrational structure was completely resolved in the first band (X 2E), which involved a strong Jahn—Teller effect. A series of ab initio double-zeta multiconfiguration self-consistent field (DZ MCSCF) calculations were carried out for the ground state, and a twist angle of 52° was derived for the ground ionic state. Vibrational fine structure was resolved for the first excited ionic state (A 2E), and assigned to combinations of two symmetric vibrations, ν 2(a 1) and ν 3(a 1), with vibrational frequencies of 1320(6) and 1030(6) cm −1, respectively.
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