An experimental and theoretical study of the HOMO of W(CO)6: Vibrational effects on the electron momentum density distribution
An experimental and theoretical study of the HOMO of W(CO)6: Vibrational effects on the electron momentum density distribution
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W(CO)6 HOMO 的实验和理论研究：振动对电子动量密度分布的影响
DOI：
10.1016/j.cplett.2010.08.003
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发表时间：
2010-09-20
影响因子：
2.8
通讯作者：
Deng, J. K.
中科院分区：
文献类型：
--
作者：
Liu, K.;Ning, C. G.;Deng, J. K.
采用非相对论、标量相对论和自旋轨道相对论的DFT-B3 LYP方法，研究了不同碰撞能量下W（CO）6分子的HOMO在低动量区的高强度.在不同的碰撞能量下，实验动量分布没有明显的差异。结果表明，W（CO）6的低频振动能明显改变其动量分布。半定量的振动平均计算结果与实验结果吻合较好。因此，有人建议，在低动量区的意外较高的强度可能是由于振动的影响。(c)2010 Elsevier B. V.保留所有权利。
The unexpected higher intensity at low momentum region for HOMO of W(CO) 6 was investigated using electron momentum spectroscopy at various impact energies, as well as non-relativistic, scalar relativistic and spin-orbit relativistic DFT-B3LYP calculations. There was no evident difference between the experimental momentum profiles at various impact energies. It was found that the low frequency vibration of W(CO) 6 can evidently change the momentum profile. The semi-quantitative vibrational averaged calculations agreed well with the experimental results. Therefore, it was suggested that the unexpected higher intensity at low momentum regions was possibly due to the vibration effects. (c) 2010 Elsevier B.V. All rights reserved.