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1.
Infrared diode laser spectroscopy of O2–N2O van der Waals complex in the v1 symmetric stretch region of N2O 下载免费PDF全文
The rovibrational spectrum of O2–N2O van der Waals complex is measured in the ν1 symmetric stretch region of N2 O monomer using a tunable diode laser spectrometer. The complex is generated by a slit-pulsed supersonic expansion with gas mixtures of O2, N2 O, and He. Both a- and b-type transitions are observed. The effective Hamiltonian for an open-shell complex consisting of a diatomic molecule in a ^3Σ electronic state and a closed-shell partner is used to analyze the observed spectrum. Molecular constants in the vibrationally excited state are determined accurately. The band-origin of the spectrum is determined to be 1284.7504(25) cm^-1, red-shifted from that of the N2 O monomer by ~ 0.1529 cm^-1. 相似文献
2.
Rovibrational spectra of Ar–D2O and Kr–D2O complexes are measured in the v2 bend region of D2O monomer using a tunable mid-infrared diode laser spectrometer. One para and two ortho bands for both complexes are identified and then analyzed in terms of a nearly free internal rotor model. Molecular constants for the excited vibrational states, including band-origin, rotational and centrifugal distortion constants, and Coriolis coupling constant, are determined accurately. A comparison of the observed band-origins of Ar–D2O and Kr–D2O with the previous results of Ne–D2O shows regular trends of shift from Kr–D2O to Ne–D2O. 相似文献
3.
《Journal of Molecular Spectroscopy》1986,118(2):540-543
The high-resolution infrared spectrum of the Δv = 2 transitions of 7LiI has been measured at temperatures near 1050 K. The observations include vibrational transitions ranging from 2-0 to 10-8. The data were fit to a set of Dunham potential constants complete through the a6 term, from which the Dunham rovibrational constants were calculated. The band centers for the v = 1-0 and v = 2-0 transitions were determined to be 491.17398 ± 0.00026 cm−1 and 976.73042 ± 0.00038 cm−1, respectively. 相似文献
4.
The infrared spectra of the weakly bound complexes Kr—CO and Xe—CO have been studied in the region of the CO stretching vibration (4.7 μm) using a high-resolution tuneable diode laser probe. The complexes were observed in a long path (200 m) low temperature (76 K) gas cell (Kr—CO) and in a pulsed supersonic jet expansion (Kr—CO and Xe—CO). Previous long path cell measurements on these complexes at lower resolution analysed only the K = 0 and 1 stacks of rotational levels in the ground intermolecular vibrational state. The new data extend up to K = 3 (Xe—CO) or 4 (Kr—CO), and also include K = 0 and 1 stacks in the excited bending state, ν2 = 1. The bending frequencies for Kr—CO and Xe—CO (in the νco = 1 upper state) were determined to be 13.156cm?1 and 13.794cm?1, respectively. Detailed molecular parameters were determined to describe the rotational energy levels of each complex using a simple empirical Hamiltonian. These results enable parameters to be compared for the entire series of rare gas—carbon monoxide complexes, from He—CO to Xe—CO. Also they will guide the future development and evaluation of accurate intermolecular potential energy surfaces for Kr—CO and Xe—CO. 相似文献
5.
《Molecular physics》2012,110(21-22):2743-2750
The weakly bound complex He–C2D2 is studied in the ν 3 fundamental band of C2D2 (≈2440?cm?1) using a tuneable infrared diode laser to probe a pulsed supersonic slit jet expansion. This is the first published spectrum for helium–acetylene. Transitions observed in the region of the C2D2 R(0) line are assigned with the help of theoretical results based on an ab initio intermolecular potential, and fitted using a simple Coriolis model. The results indicate that the complex is rather close to the free rotor limit, helping to explain the absence of previous data. Scaled parameters from the model are used to predict a spectrum for He–C2H2. 相似文献
6.
《Journal of Molecular Spectroscopy》1987,126(1):177-182
The high-resolution absorption spectrum of the ν2 fundamental band of SH3+ has been observed with the magnetic field modulation technique. The ions were generated in a hollow cathode discharge through a mixture of H2 and H2S. The molecular constants in the excited vibrational state are determined through a least-squares fit of the data to a standard symmetric top energy level expression. The anomalous sign of the centrifugal distortion constants is explained by the Coriolis interaction between the v2 = 1 and v4 = 1 states. 相似文献
7.
FRANK MADEJA ANDREAS HECKER SIMON EBBINGHAUS MARTINA HAVENITH 《Molecular physics》2013,111(10):1511-1515
The vibrational-rotational spectrum of the van der Waals complex Ar-DCOOH has been recorded in the spectral region of the carbonyl stretch band. This work represents the first rotationally resolved vibrational spectrum for this complex. A full set of molecular constants could be deduced by fitting 105 lines with a standard S-reduced Watson Hamiltonian. The band origin was determined to be 1725.8440(1)cm?1 which corresponds to a small red shift of 0.0309cm?1 compared to the monomer band. The rotational constants deviate only slightly from the rotational constants in the ground state, as determined by microwave spectroscopy (I. I. Ioannou and R. L. Kuczkowski, 1993, J. phys. Chem., 98, 2231). 相似文献
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9.
《Journal of Molecular Spectroscopy》1986,116(1):101-107
The ν3 (CF stretching) band of the CH2F radical was observed with Doppler-limited resolution, by using infrared diode laser spectroscopy with Zeeman and discharge current modulation. The CH2F radical was generated directly in a multiple reflection absorption cell by the electrical discharge in CH2FCOOCH3. The observed spectrum was analyzed to yield the band origin of 1170.4165(6) cm−1 with one standard error in parentheses, in addition to the rotational constants, centrifugal distortion constants, and spin-rotation interaction constants in the v3 = 1 state. 相似文献
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11.
《Molecular physics》2012,110(21-22):2751-2760
Accurate ab initio intermolecular potential energy surfaces (IPES) have been obtained for the first time for the ground electronic state of the C2H2–Kr and C2H2–Xe van der Waals complexes. Extensive tests, including complete basis set and all-electron scalar relativistic results, support their calculation at the CCSD(T) level of theory, using small-core relativistic pseudopotentials for the rare-gas atoms and aug-cc-pVQZ basis sets extended with a set of 3s3p2d1f1g mid-bond functions. All results are corrected for the basis set superposition error. The importance of the scalar relativistic and rare-gas outer-core (n–1)d correlation effects is investigated. The calculated IPES, adjusted to analytical functions, are characterized by global minima corresponding to skew T-shaped geometries, in which the Jacobi vector positioning the rare-gas atom with respect to the center of mass of the C2H2 moiety corresponds to distances of 4.064 and 4.229?Å, and angles of 65.22° and 68.67° for C2H2–Kr and C2H2–Xe, respectively. The interaction energy of both complexes is estimated to be ?151.88 (1.817?kJ?mol?1) and ?182.76?cm?1 (2.186?kJ?mol?1), respectively. The evolution of the topology of the IPES as a function of the rare-gas atom, from He to Xe, is also discussed. 相似文献
12.
N. Hunt S.C. Foster J.W.C. Johns A.R.W. McKellar 《Journal of Molecular Spectroscopy》1985,111(1):42-53
The spectrum of OCS with natural isotopic abundances has been measured in the 1975- to 2140-cm?1 region with near-Doppler-limited resolution using a Fourier transform spectrometer. Sixteen bands have been analyzed, including the following five bands for the first time at high resolution:
16O13C32S | 1000-0000 | 2009.228 cm?1 |
16O13C32S | 1110-0110 | 2002.427 cm?1 |
18O12C32S | 1000-0000 | 2026.147 cm?1 |
16O12C32S | 0400-0000 | 2104.828 cm?1 |
16O12C32S | 0510-0110 | 2115.169 cm?1 |