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1.
利用单色共振双光子电离光谱技术研究了p-C6H4FCH3与Ar形成的范德瓦尔斯分子p-C6H4FCh3...Ar电子太跃迁O带附近的光谱,观察到了许多谱带。分析表明,这些谱带,除来自于甲基CH3内转动跃迁外,都可以归属为Ar相对于p-C6H4FCH3的振动跃迁。在用三维谐湃郛波函数一组合作为基和内德-琼斯作用的基础上,借助量子力学方法计算了p-C6H4FCH3...Ar分子中范德瓦斯振动的能级,计  相似文献
2.
用含时黄金规则波包法计算了HeIClvan der Waals络合物分子的振动了解寿命和离解碎片ICl的终转动态分布。并与实验和其他理论计算帮了比较。波包计算所用的总传播时间实际上是解离碎片在振动退激发绝热势能面上的滞留时间。终态相互作用对终转动态分布起着决定性作用。并预言了HeICl终转动态分布对振动态的依赖。  相似文献
3.
The results of molecular beam Fourier transform microwave (FTMW) investigations of the van der Waals complexes of difluoromethane with 1,1-difluoroethene (DFE) and trifluoroethene (TFE) are reported. The rotational parameters of the complexes have been interpreted in terms of a Cs geometry with the two H or F atoms of CH2F2 lying out of the σv symmetry plane of the complexes. The complexes are bound by three hydrogen bonds, of which one is the stronger C-F?H-C type, and two are the weaker C-H?F?H-C or C-F?H?F-C types for DFM-DFE or DFM-TFE, respectively. The most notable difference in the two complexes is that the out of plane atoms are two hydrogens for DFM-DFE, but are two fluorines for DFM-TFE. Additional information on the structure and hydrogen bonding has been obtained from ab initio calculations.  相似文献
4.
The rotational spectrum of argon trifluoroacetonitrile complex has been studied by pulsed-nozzle, Fourier transform microwave spectroscopy. Both a-type and b-type transitions have been observed. The rotational constants are A = 3053.0903(2) MHz, B = 1039.9570(2) MHz, and C = 895.5788(1) MHz. The 14N nuclear quadrupole hyperfine components of the rotational transitions have been resolved, the 14N nuclear quadrupole coupling constants are χaa = 1.746(1) MHz, and χbb − χcc = −6.426(2) MHz. The complex is T-shaped, with the argon atom located 3.73 Å from the center of mass of the trifluoroacetonitrile molecule.  相似文献
5.
A slit nozzle continuous expansion of argon seeded with carbon dioxide is probed using a Bruker IFS 120 HR FTIR spectrometer operating at 0.05 cm−1 or 0.01 cm−1 spectral resolution. About 250 individual rovibrational transitions are assigned which belong to the asymmetric stretch of the CO2 moiety in Ar-CO2 and (CO2)2 complexes. This made it possible to refine the set of spectroscopic constants characterizing these van der Waals species. Analysis of the observed spectral features allowed for evaluation of the number densities of complexes formed in a jet. The manifold of rovibrational lines of van der Waals complexes (along with the monomer lines) sits on an unresolved pedestal, the shape of which varies dramatically as a function of reservoir pressure and initial CO2-Ar mixing ratios. Thorough examination of these variations allows for the observed features to be assigned to Arn(CO2)m clusters formed in CO2 seeded Ar expansion.  相似文献
6.
The b-type rotational transitions of the van der Waals complex, Ne–CO have been measured using the intracavity OROTRON jet spectrometer in the frequency range of 80–115 GHz. The high sensitivity of this technique enabled us to detect all three Ne isotopic modifications of the complex, 20Ne–CO, 22Ne–CO, and 21Ne–CO in natural abundance. The observed and assigned transitions belong to the Q-branch of the K = 1–0 subband and include also R (0) and P (2) lines. The newly obtained data were analysed together with previously observed millimeter-wave b-type and microwave a-type rotational transitions.  相似文献
7.
Rotational transitions of the propylene oxide-20Ne and propylene oxide-22Ne molecular adducts have been measured, in the frequency region from 4 to 18 GHz, using a pulsed jet Fourier Transform microwave spectrometer. The transition frequencies were used to refine the rotational and distortion spectroscopic constants obtained from the previous free jet millimetre wave measurements of the complex. No splittings due to the methyl group internal rotation were detected.  相似文献
8.
The millimeter wave spectrum of the isotopically substituted CO dimer, (13C16O)2, has been studied for the first time, confirming and extending a recent infrared study. Eighty-seven transitions in the 77-180 GHz region have been assigned and analyzed in terms of a model-independent term value scheme involving 57 rotational levels with J=0-8. The levels can be classified into 7 “stacks” which have symmetry classifications of either A/B+ or A+/B and K-values of either 0 or 1. For the normal isotope, symmetry and nuclear spin statistics cause alternate rotational levels to be missing, but for (13C16O)2 all levels are present with an intensity alternation of 1:3 between A and B symmetries. The four A/B+ stacks have not previously been observed, and the lowest of them establishes the tunneling splitting of (13C16O)2 to be 3.769 cm−1, slightly larger than the (12C16O)2 value of 3.731 cm−1. A large amount of precise experimental data is now available for the CO dimer, which should lead to greater theoretical insight into its structure and tunneling dynamics.  相似文献
9.
The rotational spectra of six isotopomers of the linear and bent isomers of HF-N2O have been collected in the 7-18 GHz region with a Fourier transform microwave spectrometer. The nuclear hyperfine structure in the spectra produced by HF spin-spin coupling interaction and nuclear quadrupole coupling interactions due to the D nucleus of DF and the nuclei of N2O have been resolved and analyzed. In the linear isomer, H in HF is bonded to the terminal N in N2O. The NF bond lengths are 2.9808(2) Å for the HF-containing isotopomers and 2.9732(2) Å for the DF-containing isotopomers. The zero point angles are 23.1° for HF and 31-34° for N2O. The hyperfine constants suggest that the HF bond is lengthened by 0.0105 Å upon complexation and that the electric field gradients of the two nitrogen nuclei in N2O are perturbed differently in the complex. In the bent isomer, the hydrogen bond is formed between HF and O in N2O. The intermolecular distances are 3.4942(2) Å for the HF-containing isotopomers and 3.4436(2) Å for the DF-containing isotopomers, with HF and N2O forming angles of 34° and 46°, respectively, with the intermolecular axis. The nuclear quadrupole coupling constants of the two nitrogen nuclei do not indicate electric field gradient perturbation in this isomer.  相似文献
10.
The results of molecular beam Fourier transform microwave (FTMW) investigations of the van der Waals complexes of dimethyl ether with 1,1-difluoroethene/trifluoroethene are reported. The rotational parameters of the complexes have been interpreted in terms of a Cs geometry with the two methyl groups lying out of the σv symmetry plane of complexes. The complexes are bound with three hydrogen bonds of which one is the stronger O?HC type and two are the weaker F?HC types. Some additional information on the structure and the hydrogen bond has been obtained from ab initio calculations.  相似文献
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