Potential energy curves for PO, calculated using DFT and MRCI methodology

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Publication Date
DOI 10.1039/A901742I
Impact Factor 3.676
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Abstract

The ground state, the lowest singlet and triplet cationic states, and many valence and Rydberg states, of PO are investigated using density functional theory (DFT, with the HCTH(AC) functional) and multiconfiguration interaction (MRCI) methodologies. Extensive basis sets are used, and potential energy curves are calculated. The determined spectroscopic constants are compared with data from Huber and Herzberg. The results show that DFT predicts the principal features of the spectrum up to 7 eV. The mean absolute error for Te for the lower states is 0.23 eV with DFT, and 0.12 eV for MRCI. These are the first DFT studies for excited states of an open shell system, and they demonstrate that DFT is a useful method to help unravel experimental spectroscopic data.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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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