Vibrational Numbering and Potential Curves of O2(B3Σ−) Doped in Low-Temperature Ar and Kr Crystals

Molecular opacities of low-lying states of oxygen molecule*

“…[49] On the basis of the calculated PECs, the spectroscopic constants derived from the CV concerned and CV excluded PECs are presented in Table 1 together with the available experimental and theoretical data. The CV concerned spectroscopic constants for all the five states X 3 Σ − g , A 3 ∆ u , A 3 Σ + u , B 3 Σ − u , and 1 3 Π g are in better agreement with the experimental values [20][21][22] than the CV excluded ones, e.g., the ω e , ω e x e , B e , and R e of the ground state X 3 Σ − g excluding CV correction, which specifically are 1568.5599 cm −1 , 11.3589 cm −1 , 1.4386 cm −1 , and 1.2105 cm −1 , respectively. The deviations 11.6301 cm −1 , 0.6211 cm −1 , 0.00703 cm −1 , and 0.00298 Å relative to the measured values, are larger than those including the CV correction, i.e., 5.06 cm −1 , 0.5614 cm −1 , 0.00183 cm −1 , and 0.00078 Å.…”

“…The most recent calculations of Minaev et al, [42] Müller et al, [44] and Jiang et al [45] have comparable precision to the present results. So here we mainly compare the present spectroscopic constants with the values of Minaev et al, [42] Müller et al, [44] Jiang et al, [45] and experiments [20][21][22] for each state. For the ground state X 3 Σ − g , the dominant electronic configuration is 2σ 2 g 2σ 2 u 3σ 2 g 1π 4 u 1π 2 g (93.43%) at equilibrium bond length.…”

“…[1][2][3][4][5][6][7] The accurate and detailed information about the electronic states of O 2 , i.e., X 3 Σ − g state and low-lying excited states, the potential energy curves (PECs), and transition properties, which are significant for knowing more about spectrum of many kinds of molecules, [8][9][10] are required to understand the mechanism of the chemical reactions including oxygen molecule [11][12][13][14][15][16][17] and to evaluate the abundance of oxygen element in the universe and atmosphere. [15,18,19] The experimental investigations were performed for the ground state and several low-lying electronic states [20][21][22] several decades ago. The Raman spectra of O 2 and its isotopic molecules were observed in 1976, and some of the rotational constants for the ground state were analyzed.…”

Molecular Photodynamics in Rare Gas Solids

“…However, in photodissociation studies, the S 2 fluorescence from the dimer dissociation product causes a serious background emission, such that the particular set of experiments were moved to thin films. F 2 and O 2 can be doped in free-standing crystals without difficulty and can be verified to be well isolated, , but I 2 and ClF segregate even in Xe. The case of I 2 may be complicated by the fact that chromatography on the walls of the deposition lines causes partial separation between the guest and the host prior to condensation; however, even when heated lines are used, mainly I 2 dimers are observed, as verified by resonance Raman spectroscopy…”