Theoretical investigation of the photoelectron spectra of the vinylidene anions
文献信息
Rainer Schork, Horst Köppel
The vibrational structures of the first photoelectron bands of the vinylidene anion and its deuterated isotopomers have been calculated theoretically, by an ab initio quantum dynamical method. Very good agreement with the experimental results of Lineberger and coworkers has been obtained. This implies a reproduction of the relevant vibrational frequencies to within 20–30 cm−1 for all three neutral isotopomers. By a slight change of the anionic C–C bond length the agreement on the spectral intensities can be further improved. In this way an accurate estimate of the equilibrium geometry of the vinylidene anion has also been deduced.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












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