Infrared and Ultraviolet Spectra of Diborane(6): B2H6 and B2D6

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• 作者：Yu-Chain Peng ; Sheng-Lung Chou ; Jen-Iu Lo ; Meng-Yeh Lin ; Hsiao-Chi Lu ; Bing-Ming Cheng ; J. F. Ogilvie
• 刊名：Journal of Physical Chemistry A
• 出版年：2016
• 出版时间：July 21, 2016
• 年：2016
• 卷：120
• 期：28
• 页码：5562-5572
• 全文大小：452K
• 年卷期：0
• ISSN：1520-5215

文摘

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 ¹¹B and ¹⁰B 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.