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1.
The rotational spectra of 34SO2F2 and S18O16OF2 have been measured in their ground vibrational state between 9 and 110 GHz. Accurate rotational constants have been derived. Various experimental structures including the average structure have been determined. The ab initio structure has been calculated at the CCSD(T) level of theory. The different structures are compared and the best equilibrium structure is the ab initio structure: re(SO)=1.401 (3) Å, re(SF)=1.532 (3) Å, ∠e(OSO)=124.91(20)°, ∠e(FSF)=95.53 (20)°. 相似文献
2.
Unstable, short-lived BiH3 has been synthesized and investigated by rotational spectroscopy in the range 158 (J=1-0) to 1280 GHz (J=8-7). Quadrupole and spin-rotation hyperfine structures (eQq=584.676(96) MHz), and the A1A2 splitting of the K=3 ground state level, have been resolved. By merging the pure rotational data with 1764 ground state combination differences obtained from the analysis of high resolution Fourier transform infrared spectra of the ν1-ν4 bands [J. Mol. Spectrosc. (2004) (in press)] spanning J and K values up to 16 and 14, respectively, with 0?ΔK?9, the ground state rotational and centrifugal distortion constants up to octic and sextic terms for reductions A and B, respectively, have been determined. Of the reductions of the ground state rovibrational Hamiltonian, reduction B including ε rather than h3 as off-diagonal element is clearly favored. An experimental r0 structure of the very-near spherical oblate symmetric top BiH3, r(BiH)=178.82 pm and α(HBiH)=90.320°, has been deduced from the rotational constants B0=2.64160172(18) and C0=2.6010403(31) cm−1. The derived experimental re structure, re(BiH)=177.834(50) pm and αe(HBiH)=90.321(10)°, was determined. This is in excellent agreement with the most recent ab initio structure, re(BiH)=177.84 pm, and αe(HBiH)=90.12°. 相似文献
3.
The Fourier transform infrared spectrum of monoisotopic SC80Se has been investigated in the ν2, ν3, 2ν2, 2ν3, and ν1 regions with a resolution between 3 and 4 × 10−3 cm−1. In addition, the millimeter-wave spectrum has been studied in the region 150 to 320 GHz, and ground and ν2 = 1 excited state transitions have been measured. Ground state constants, B0 = 2043.285 4(4) MHz and D0 = 146.53(5) Hz, have been determined from a merge of millimeter-wave data and ground state combination differences spanning J values up to 77 and 143, respectively. The band centers ν2 = 352.341 075(9) cm−1 and ν3 = 505.480 06(5)cm−1 have been determined. The rovibrational parameters of numerous overtone and combination levels (ν1νl22ν3) = 0200, 0220, 0310, 0330, 0400, 0420, 0002, and 0003 have been obtained from polynomial analyses whose standard deviations ranged from 0.7 to 3.5 × 10−4 cm−1. The 1000 level, νeff 1435.840 cm−1, is anharmonically perturbed by the 0400 level, with an avoided crossing at J = 55, and W12222 = 0.963 09(1) cm−1. Transitions to both the upper (E+) and lower (E−) sublevels of the dyad were observed for 1 ≤ J′ ≤ 117 and 4 ≤ J′ ≤ 171, respectively, and the deperturbed wavenumbers ν1 = 1435.542 76(2) and 4ν02 = 1432.725 00(3) cm−1 were derived. Furthermore, a local crossing of the E− and 0420 levels involving l-type resonance was observed at J = 91. 相似文献
4.
Novel mixed valence states have been obtained by the treatment of cobaltous ferrocyanides (Co+2FeII) and ferricyanides (Co+2FeIII) in an ozone flow. The CN stretching bands occur at 2085 cm–1 for Co+2FeII and at 2160 cm–1 for Co+2FeIII. After the ozonization process of Co+2FeII, an intense band approximately at 2125 cm–1 is detected. This intermediate band must correspond to a mixed valence state of the type: FeII–CN–Co2+–NC–FeIII Mössbauer spectra recorded in situ during the ozonization of Co+2FeII show the presence of two components: a doublet with isomer shift and quadrupole splitting values close to the cobalti ferricyanide and a very broad line for the mixed valence state. From the Mössbauer and infrared spectra of the aged samples of the Co+2FeII after ozonization, a relaxation process to the initial state of the samples is observed but the mixed valence state is stable. 相似文献
5.
6.
The equilibrium structure of CH3F has been determined using new sets of accurate rotational constants that have been determined by taking into account all the interactions between the excited vibrational states. This experimental structure is in excellent agreement with the equilibrium geometry calculated at the CCSD(T) level of theory with the cc-pV(5, Q)Z basis set (including corrections for the core correlation and for the effect of diffuse functions on fluorine). Finally, the experimental and ab initio structures have been combined by a least-squares analysis. The results are
, and L
e(HCH) = 110.2 (1)°, where the uncertainties shown in parentheses correspond to three standard deviations. 相似文献
7.
8.
The equilibrium C-H bond length has been determined up to now for about 40 polyatomic molecules. These data are used to demonstrate the existence of quantitative correlations betweenr
e(C-H), isolated C-H bond stretching frequency and average distancer
g. It is also shown that ab initio calculations are often reliable to calculate the absolute value ofr
e(C-H), if an empirical correction is made. Some other correlations are also discussed. Finally, accurater
e(C-H) values are predicted for simple molecules. 相似文献
9.
van den Brand JF Ent R Anthony PL Arnold RG Arrington J Beise EJ Belz JE Bosted PE Bulten H Chapman MS Coulter KP Dietrich FS Epstein M Filippone BW Gao H Gearhart RA Geesaman DF Hansen J Holt RJ Jackson HE Jones CE Keppel CE Kinney ER Kuhn S Lee K Lorenzon W Lung A Makins NC Margaziotis DJ McKeown RD Milner RG Mueller B Napolitano J Nelson J O'Neill TG Papavassiliou V Petratos GG Potterveld DH Rock SE Spengos M Szalata ZM Tao LH van Bibber K Wasson DA White JL Zeidman B 《Physical review D: Particles and fields》1995,52(9):4868-4871
10.
Makins NC Ent R Chapman MS Hansen J Lee K Milner RG Nelson J Arnold RG Bosted PE Keppel CE Lung A Rock SE Spengos M Szalata ZM Tao LH White JL Coulter KP Geesaman DF Holt RJ Jackson HE Papavassiliou V Potterveld DH Zeidman B Arrington J Beise EJ Belz E Filippone BW Gao H Lorenzon W Mueller B McKeown RD O'Neill TG Epstein M Margaziotis DJ Napolitano J Kinney E Anthony PL van Bibber K Dietrich FS Gearhart RA Patratos GG Kuhn SE van den Brand JF Bulten H Jones CE 《Physical review letters》1994,72(13):1986-1989