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Properties Of The B+-H2 And B+-D2 Complexes: A Theoretical And Spectroscopic Study, B L. J Poad, V Dryza, A A. Buchachenko, J Kos, E J. Bieske

Faculty of Science - Papers (Archive)

The rotationally resolved infrared spectrum of the B+-D2 ion-neutral complex is recorded in the D-D stretch vibration region (2805–2875  cm−1) by detecting B+ photofragments. Analysis of the spectrum confirms a T-shaped equilibrium geometry for the B+-D2 complex with a vibrationally averaged intermolecular bond length of 2.247 Å, around 0.02 Å shorter than for the previously characterised B+-H2 complex [V. Dryza, B. L. J. Poad, and E. J. Bieske, J. Am. Chem. Soc. 130, 12986 (2008)10.1021/ja8018302]. The D-D stretch band centre occurs at 2839.76 ± 0.10 cm−1, representing a −153.8  cm−1 shift from the Q1(0) transition of the free D2 molecule. …