Trends in ground and excited state electron affinities of group 14, 15, and 16 mixed diatomic anions: a computational study
文献信息
The title diatomic anions have been investigated using the CAS-ACPF method and highly extended cc-pVQZ basis sets. CN and the homologue species have rather high electron affinities and especially the heavier congeners like SiAs−, GeP−, and GeAs− possess eight bound negative ion states, which belong to three different valence electron configurations. The diatomics containing group 14 and group 16 atoms exhibit rather small electron affinities, such as 0.036 eV and 0.14 eV for SiO and GeO, respectively. CS−, CSe−, SiO−, and GeO− are found to support dipole-bound anion states with electron affinities on the order of 0.01 eV. The electron affinity of NO is very small, whereas those of the heavier homologues are from close to 1 up to 1.6 eV. NS− and PO− possess at least an excited 1Δ state, whereas NSe−, PS−, PSe−, AsO−, AsS−, and AsSe− own two excited anion states, 1Δ and 1Σ+.
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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.




