Theory untangles the high-resolution infrared spectrum of the ortho-H 2-CO van der Waals complex

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DOIResolve DOI: http://doi.org/10.1126/science.1221000
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TypeArticle
Journal titleScience
ISSN0036-8075
Volume336
Issue6085
Pages11471150; # of pages: 4
Subjectcomputer; infrared radiation; infrared spectroscopy; precision; quantum mechanics; spectrum; article; energy; infrared spectroscopy; priority journal; quantum mechanics; theory validation; vibration
AbstractRovibrational 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-H 2-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.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada (NRC-CNRC); NRC Steacie Institute for Molecular Sciences (SIMS-ISSM)
Peer reviewedYes
NPARC number21269449
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Record identifier97b602d4-2757-44f5-985a-e458f2fdd37e
Record created2013-12-12
Record modified2016-05-09
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