PCCP
Literature Information
The optimized geometry of PCCP(X1Σg+) was calculated at a number of levels of theory, yielding a best D∞h geometry at the QCISD/6-311G(2d) level with RP-C=1.56Åand RC-C=1.37Å; harmonic vibrational frequencies were also calculated. The four lowest cationic states were studied, allowing the lowest four ionization energies to be obtained. At the G2 level of theory, the first adiabatic ionization energy was calculated to be 9.5 eV. The ordering of the four lowest photoelectron bands is found to be different to NCCN. The adiabatic electron affinity of PCCP is calculated at the G2 level to be 1.1 eV. Finally, the approximate positions of the lowest singlet excited electronic states of the neutral are computed.
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Source Journal
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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