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- W2064092012 abstract "This work presents the first high level correlated ab initio study of the intermolecular potential energy surface of the ground electronic state of the O2 (X Σ3g−)–H2(X) complex. This computational study was carried out using the CCSD(T) level of theory with the aug-cc-pVXZ basis sets, where X=D, T, Q, and 5. All calculated energies were corrected using the BSSE method. The lowest energy geometry and the shape of the intermolecular potential energy surface showed significant dependence on the size of the basis set as well as the BSSE corrections. The most accurate results were obtained using the CCSD(T)/aug-cc-pVQZ and CCSD(T)/aug-cc-pV5Z combinations with the BSSE corrections. These calculations yield a global minimum of C2v symmetry, where internuclear axes of the O2 and H2 moieties are parallel to each other. For this geometry, the De value is 65.27(30) cm−1, which is in excellent agreement with the CBS limit of 65.14 cm−1. The distance between centers of masses of the H2 and O2 monomers within the complex is 3.225(1) Å. Barrier heights to rotation of the H2 and O2 units by 180° about the axis that connects their centers of masses are 24 and 159 cm−1, respectively. The current results should stimulate microwave spectroscopic detection of the O2–H2 complex." @default.
- W2064092012 created "2016-06-24" @default.
- W2064092012 creator A5078078590 @default.
- W2064092012 date "2009-07-28" @default.
- W2064092012 modified "2023-09-26" @default.
- W2064092012 title "The intermolecular potential energy surface of the ground electronic state of the O2–H2 complex" @default.
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- W2064092012 doi "https://doi.org/10.1063/1.3185726" @default.
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