The high-resolution (0.0027 cm(-1)) Fourier transform spectra of the D(2)Se molecule as (80)Se monoisotopic and natural material were recorded for the first time in the 1500-1900 cm(-1) region where the nu(1) and nu(3) vibration-rotation bands are located. Because accurate information about the rotational structures of different vibrational states was still lacking, the isotopic relations between rotational, centrifugal distortion, resonance interaction, etc., parameters of the H(2)Se and D(2)Se species were derived and successfully used for the construction of a synthetic spectrum for the nu(1) and nu(3) bands. As a result, lines of the recorded spectrum were assigned, and band centers, rotational, centrifugal distortion, and resonance interaction parameters for the (100) and (001) states of the species D(2)(M)Se, M = 76, 77, 78, 80, and 82, were determined. The obtained sets of parameters reproduce values of the vibration-rotation energies with a "mean" accuracy of 0.00007 cm(-1) for the D(2)(80)Se, and a slightly worse accuracy for other Se isotopic species. Copyright 1999 Academic Press.
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http://dx.doi.org/10.1006/jmsp.1999.7891 | DOI Listing |
J Phys Chem A
December 2024
I. Physikalisches Institut, Universität zu Köln, Zülpicher Str. 77, 50937 Köln, Germany.
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Anhui Institute of Optics and Fine Mechanics, Hefei Institutes of Physical Science, Chinese Academy of Sciences, Hefei, Anhui 230031, China. Electronic address:
The ν + 2ν + ν band of CO is dominated by weak absorption lines near 2.0 uμm, which has potential application in planetary atmosphere, astrophysical, and hydrocarbon fuel combustion investigations. High-quality spectral line parameters are the foundation of spectroscopic technology.
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Department of Physics and Astronomy, University of Calgary, 2500 University Drive North West, Calgary, Alberta T2N 1N4, Canada.
The weakly bound dimer water-carbon disulfide is studied by structure theory and high-resolution infrared spectroscopy. The calculations yield three stable minima in the potential energy surface, all planar. The most stable, isomer 1, was observed previously by microwave spectroscopy.
View Article and Find Full Text PDFPhys Chem Chem Phys
August 2024
Molecular Photoscience Research Center, Kobe University, 1-1 Rokkodai-cho, Nada-ku, Kobe 657-8501, Japan.
For X̃ Σ MgOH, we have calculated the 3D potential energy surface (PES) at the MR-SDCI+/[cc-pCV5Z (Mg), aug-cc-pV5Z (O), cc-pV5Z (H)] level and derived the vibrational properties from there using the discrete variable representation (DVR) method. The PES minimum is at the linear structure; hence, MgOH is a "linear molecule." The 3D PES is shallow, and MgOH tends to bend in the region immediately when either or both Mg-O and O-H bonds become longer than those of the equilibrium structure ((Mg-O) = 1.
View Article and Find Full Text PDFJ Phys Chem A
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Department of Chemistry, Malaviya National Institute of Technology Jaipur, J L N Marg, Jaipur 302017, India.
Small-molecular clusters of HS up to tetramer have been experimentally identified in a cold and solid argon matrix by the spectral assignment of fundamental transitions for different HS:argon mixing ratios. Normal-mode frequency calculations at the MP2-CP/aug-cc-pV(Q + d)Z level have been used to support the spectral assignments. In addition, modulations in relative populations of different clusters due to the annealing of the deposited matrix and the preheating of the HS-argon gas mixture before deposition reinforced the spectral assignments.
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