Analytical global potential energy surfaces of the two lowest 2A′ states of NO2

文献情報

出版日 2001-06-25

DOI 10.1039/B101507I

インパクトファクター 3.676

著者

D. Reignier, T. Stoecklin, P. Halvick, A. Voronin, J. C. Rayez

原文を見る

要旨

We report two new global analytical potential energy surfaces (PESs) corresponding to the lowest adiabatic 12A′ and 22A′ states of NO2. High quality ab initio calculations were performed at a MRCI (multi-reference configuration interaction) level using a polarised triple-zeta basis set. Energies were computed on a grid of 650 and 595 energies for the 12A′ and 22A′ states respectively. These were used to construct global analytic PESs with the DMBE (double many-body expansion) method, paying special attention to the O(3P) + NO(2Π) channel. Additionally, a SEC correction (scaled external correction) was applied in order to obtain the correct dissociation energy in this channel for the ground 12A′ state. Particular attention was paid to the inclusion of an anisotropic long-range description of the potential, which was absent in the previously available global PESs. Geometries and energies of the main stationary points of these 2A′ surfaces compare very well with other theoretical and experimental data.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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.