A theoretical study of the spectroscopic properties of B2H6 and of a series of Bx species (x = 1∿2, y = 3∿4, z = 0∿): From BH3 to B12
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- 作者：Daniel Sethio ; Laté ; vi Max Lawson Daku ; max.lawson@unige.ch" class="auth_mail" title="E-mail the corresponding author ; Hans Hagemann
- 关键词：Boron-hydrogen species ; 11B and 1H NMR chemical shifts ; Vibrational frequencies ; Anharmonicity ; Density functional theory
- 刊名：International Journal of Hydrogen Energy
- 出版年：2016
- 出版时间：4 May 2016
- 年：2016
- 卷：41
- 期：16
- 页码：6814-6824
- 全文大小：784 K
文摘
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Density functional theory is applied to the study of 21 boron-hydrogen species.
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Their 11B and 1H NMR spectra and also their IR and Raman spectra are reliably predicted at the B3LYP-D2/cc-pVTZ level.
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The inclusion of anharmonicity significantly improves the agreement between calculated and experimental vibrational frequencies.