Properties of the B -H 2 and B -D 2 complexes: A theoretical and spectroscopic study

BLJ Poad; V Dryza; AA Buchachenko; J Kos; EJ Bieske

Journal article

Properties of the B -H 2 and B -D 2 complexes: A theoretical and spectroscopic study

BLJ Poad, V Dryza, AA Buchachenko, J Kos, EJ Bieske

Journal of Chemical Physics | AIP Publishing | Published : 2012

DOI: 10.1063/1.4754131

Abstract

The rotationally resolved infrared spectrum of the B-D 2 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-D 2 complex with a vibrationally averaged intermolecular bond length of 2.247 Å, around 0.02 Å shorter than for the previously characterised B-H 2 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 Q 1(0) transition of the free D 2 molecule. A new three dimensional ab initio potential energ..

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University of Melbourne Researchers

Evan Bieske Author

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Grants

Awarded by National Science Foundation

Funding Acknowledgements

This research was supported under the Australian Research Council's Discovery Project funding scheme (Project Nos. DP0986980, DP110100312, and DP120100100). J.K. acknowledges financial support from the U.S. National Science Foundation (Grant No. CHE-0848110) to Professor M. H. Alexander. Electronic structure calculations were performed on the OIT High Performance Computing Cluster (HPCC) of the University of Maryland.