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• W2318867598 endingPage "9466" @default.
• W2318867598 startingPage "9456" @default.
• W2318867598 abstract "Rotational spectra of the H2−HCCCN complex were studied using a pulsed-nozzle Fourier transform microwave spectrometer. Complexes containing the main and several minor isotopologues of cyanoacetylene (HCCC15N, DCCCN, and various 13C containing isotopologues) and the two spin isomers of the H2 molecule (paraH2 and orthoH2) were investigated. Transitions of complexes with 14N and D containing isotopologues have nuclear quadrupole hyperfine structures, which were measured and analyzed. Transitions of orthoH2 molecule containing complexes show additional hyperfine structures due to nuclear magnetic proton spin−proton spin coupling of the hydrogen nuclei in the H2 molecule. For orthoH2−HCCCN, both strong a- and weaker b-type transitions were measured and analyzed using a semirigid asymmetric rotor model. For the paraH2−HCCCN complex, only a-type transitions could be observed. The dimer complexes are floppy and have near T-shaped structures. Intermolecular interaction potential energy surfaces were calculated for H2−HCCCN using the coupled-cluster method with single and double excitations and noniterative inclusion of triple excitations [CCSD(T)]. Three orientations of the hydrogen molecule within the complex were considered. Equal weighting of the surfaces corresponding to the three hydrogen orientations provided an averaged potential energy surface. Bound-state rotational energy levels supported by the surfaces were determined for the different hydrogen orientations, as well as for the averaged surface. Simple scaling of the surfaces improved the agreement with the experimental results and produced surfaces with near spectroscopic accuracy." @default.
• W2318867598 created "2016-06-24" @default.
• W2318867598 creator A5041946161 @default.
• W2318867598 creator A5078386378 @default.
• W2318867598 creator A5089149977 @default.
• W2318867598 date "2011-03-29" @default.
• W2318867598 modified "2023-10-17" @default.
• W2318867598 title "Spectroscopic and Theoretical Study of the Weakly Bound H₂−HCCCN Dimer" @default.
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• W2318867598 doi "https://doi.org/10.1021/jp111812k" @default.
• W2318867598 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21446681" @default.
• W2318867598 hasPublicationYear "2011" @default.
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