Report

Theory Untangles the High-Resolution Infrared Spectrum of the ortho-H2-CO van der Waals Complex

Science  01 Jun 2012:
Vol. 336, Issue 6085, pp. 1147-1150
DOI: 10.1126/science.1221000

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Abstract

Rovibrational spectroscopy of molecules boasts extremely high precision, but its usefulness relies on the assignment of spectral features to corresponding quantum mechanical transitions. In the case of ortho-H2-CO, a weakly bound complex abundant in the interstellar medium (although not yet observed there), the rather complex spectrum has been unexplained for more than a decade. We assigned this spectrum by comparison with a purely ab initio calculation. For most lines, agreement to within 0.01 centimeter−1 between experiment and theory was achieved. Our results show that the applicability of rovibrational spectroscopy can be extended with the assistance of high-accuracy quantum mechanical computations.

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