Journal
HIGH ENERGY CHEMISTRY
Volume 54, Issue 6, Pages 414-420Publisher
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1134/S0018143920060077
Keywords
metallocenes; ferrocene; cobaltocene; mass-analyzed threshold ionization; density functional theory; simulation of vibronic structures of spectra
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Funding
- RFBR-MOST [19-53-52001, 108-2923-M-001-004]
- Federal program Research and development in priority directions of advancement of science and technology complex of Russia for 2014-2020 [RFME-FI62120X0040]
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The vibronic structures of the mass-selective threshold ionization spectra of ferrocene and cobaltocene are simulated within the framework of the density functional theory. Using (C5H5)(2)Co as an example, it is shown that the proposed levels of theory reproduce well the peak positions and relative intensities in the experimental high-resolution spectrum. This makes it possible to predict accurately changes in the molecular structure and vibrational frequencies on the ionization of metallocenes in the gas phase.
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