An experimental and theoretical study of the HOMO of W(CO)(6): Vibrational effects on the electron momentum density distribution

作者：Liu K; Ning C G^*; Luo Z H; Shi L L; Deng J K

来源：Chemical Physics Letters, 2010, 497(4-6): 229-233.

DOI：10.1016/j.cplett.2010.08.003

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.

• 出版日期2010-9-20
• 单位清华大学