The known and unknown group 13 hydride molecules M2H6: Diborane(6), dialane(6), and digallane(6)
The known and unknown group 13 hydride molecules M2H6: Diborane(6), dialane(6), and digallane(6)
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已知和未知的 13 族氢化物分子 M2H6：乙硼烷 (6)、二烷 (6) 和二没食子烷 (6)
DOI：
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发表时间：
1992
期刊：
影响因子：
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通讯作者：
H. Schaefer
中科院分区：
文献类型：
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作者：
M. Shen;H. Schaefer
用高水平从头算量子力学方法测定了乙硼烷B_2H_6、二硼烷Al_2H_6和二镓烷Ga_2H_6的分子结构、谐振频率和红外强度。本研究中采用的最高水平的理论是具有双zeta加极化（DZP）基组的单双激发耦合簇（CCSD）方法。本研究旨在评估各种理论方法的可靠性，为今后更大的硼、铝和镓分子体系的理论研究奠定基础。看来，这里采用的理论方法与现有的实验相比是足够可靠的。讨论了乙硼烷（6）及其类似物的量子力学从头算研究中的一些不足。
Molecular structures, harmonic vibrational frequencies, and infrared intensities for diborane B2H6, dialane Al2H6, and digallane Ga2H6 have been determined using high level ab initio quantum mechanical methods. The highest level of theory employed in this study is the single and double excitation coupled cluster (CCSD) method with double‐zeta plus polarization (DZP) basis sets. This study serves to assess the reliabilities of various theoretical methods, laying the foundation for future theoretical studies of larger boron, aluminum, and gallium molecular systems. It appears that the theoretical methods employed here are adequately reliable when compared with existing experiments. Several shortcomings of previous ab initio quantum mechanical studies on diborane(6) and its analogs have been addressed.