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NOBUMITSU HONJOU 《Molecular physics》2013,111(1-2):131-141
The energy levels and electronic structure of the X2Σ+, B2Σ+ and 32Σ+ states of SiO+ are studied using ab initio configuration interaction (CI) calculations at and around their equilibrium internuclear distances R e. Spectroscopic constants and the vertical excitation energy from the SiO+ X2Σ+ state are predicted for the 32Σ+ state. Based on the calculated CI wavefunctions, avoided crossings of the potential energy curve for the 32Σ+ state and a near-degeneracy effect in the avoided crossing region are examined. The effects of the mixing of excited configuration state functions in the total electronic wavefunctions for the 1–3 2Σ+ states are investigated by analysing correlation energies in terms of the contributions from classes of excited configurations. The importance of both the near-degeneracy effect and the correlation energy effect in describing correctly the electronic structure of the 3 2Σ+ state in the neighbourhood of its R e is discussed. 相似文献
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《Journal of Molecular Spectroscopy》1987,125(1):54-65
The First Negative bands of 12C16O+ and 13C16O+, in the spectral region 40 000–46 000 cm−1, have been photographed at a resolution sufficient to resolve the spin-doubled components. These data for 12C16O+, along with previously reported data of the same transitions, as well as microwave transitions of 12C16O+ in the ground state, have been explicitly included in a least-squares fit to determine the most precise set of molecular constants to date for the B2Σ+ and X2Σ+ states of 12C16O+. Furthermore, we report a rotational analysis of the First Negative bands of 13C16O+ for the first time. Several molecular constants characterizing 13C16O+ in the B2Σ+ and the X2Σ+ states, including spin-doubling parameters, have been determined. 相似文献
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The emission spectrum of the B2Σ+-X2Σ+ (First Negative) system of the molecular ion 12C18O+ have been photographed at a resolution sufficient to observe the spin splitting of the lines with N > 18. Four bands, 0-1, 0-3, 1-4 and 2-5, have been rotationally analyzed and the molecular constants of the B2Σ+ , v = 0,1, 2 and X2Σ+ , v =1, 3, 4, 5 have been obtained. 相似文献
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Peter J. Domaille Timothy C. Steimle Ning Bew Wong David O. Harris 《Journal of Molecular Spectroscopy》1977,65(3):354-365
Single-mode cw dye laser excitation spectra of the (0, 0), (1, 1), and (2, 2) bands of the B2Σ+-X2Σ+ system of CaCl have been observed and assigned. Some 300 independent photo-luminescence spectra have been used in making the rotational assignment and demonstrate the power of the technique of line-by-line analysis in unraveling complex spectra. Spectroscopic constants (cm?1) obtained from a weighted least squares fit of the data are given below. Numbers in parentheses refer to 95% confidence limits in the last digit.
0 | 16856.69(2) | |
369.8(10) | 366.8(10) | |
1.13(20) | 1.28(20) | |
0.15200(54) | 0.15448(54) | |
0.00063(34) | 0.00073(35) | |
1.027(16) × 10?7 | 1.097(17) × 10?7 | |
(spin-rotation) | +0.003 | ?0.0630(16) |