Peng Yu-Chain, Chou Sheng-Lung, Lo Jen-Iu, Lin Meng-Yeh, Lu Hsiao-Chi, Cheng Bing-Ming, Ogilvie J F
National Synchrotron Radiation Research Center, 101 Hsin-Ann Road, Hsinchu Science Park, Hsinchu 30076, Taiwan.
Escuela de Quimica, Universidad de Costa Rica, Ciudad Universitaria Rodrigo Facio , San Pedro de Montes de Oca, San Jose 11501-2060, Costa Rica.
J Phys Chem A. 2016 Jul 21;120(28):5562-72. doi: 10.1021/acs.jpca.6b05150. Epub 2016 Jul 11.
We recorded absorption spectra of diborane(6), B2H6 and B2D6, dispersed in solid neon near 4 K in both mid-infrared and ultraviolet regions. For gaseous B2H6 from 105 to 300 nm, we report quantitative absolute cross sections; for solid B2H6 and for B2H6 dispersed in solid neon, we measured ultraviolet absorbance with relative intensities over a wide range. To assign the mid-infrared spectra to specific isotopic variants, we applied the abundance of (11)B and (10)B in natural proportions; we undertook quantum-chemical calculations of wavenumbers associated with anharmonic vibrational modes and the intensities of the harmonic vibrational modes. To aid an interpretation of the ultraviolet spectra, we calculated the energies of electronically excited singlet and triplet states and oscillator strengths for electronic transitions from the electronic ground state.
我们记录了在4K附近分散于固体氖中的乙硼烷（6）、B₂H₆和B₂D₆在中红外和紫外区域的吸收光谱。对于105至300nm的气态B₂H₆，我们报告了定量的绝对截面；对于固体B₂H₆以及分散于固体氖中的B₂H₆，我们在很宽的范围内测量了具有相对强度的紫外吸光度。为了将中红外光谱归属于特定的同位素变体，我们按天然比例应用了¹¹B和¹⁰B的丰度；我们对与非谐振动模式相关的波数以及谐振动模式的强度进行了量子化学计算。为了辅助对紫外光谱的解释，我们计算了电子激发单重态和三重态的能量以及从电子基态进行电子跃迁的振子强度。
