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

文献信息

发布日期 2001-06-25

DOI 10.1039/B101507I

影响因子 3.676

作者

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

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摘要

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.

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来源期刊

Physical Chemistry Chemical Physics

CiteScore: 5.5

自引率: 10.3%

年发文量: 3036

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