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• W2053205410 abstract "The potential energy surface (PES) of [HClO2] system has been investigated at second-order Moller−Plesset perturbation (MP2) and density functional theory levels using, respectively, the 6-311++G** and 6-311++G(2df,2pd) basis sets. The structural parameters of the isomers of [HClO2 ] were also optimized at complete active space [(CAS(12,12)] self-consistent field level using the 6-31G** basis set. Three isomers of relative thermodynamic stability, HOOCl (1) > HOClO (2) > HClO2 (3), have been identified as energy minima. Besides these covalently bound minima, various loose hydrogen-bonded complexes (OOH···Cl 5a(s), 5‘a(t), and O···HOCl 7a(t)) have been located on the singlet and triplet PES. Isomerization, molecular elimination, and direct hydrogen abstraction saddle points have been traced and a qualitative understanding of the mechanism and kinetics of the stratospherically important HO + ClO and HO2 + Cl reactions has been derived." @default.
• W2053205410 created "2016-06-24" @default.
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• W2053205410 date "1999-08-31" @default.
• W2053205410 modified "2023-10-17" @default.
• W2053205410 title "Density Functional Characterization of [HClO₂] Potential Energy Surface" @default.
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• W2053205410 doi "https://doi.org/10.1021/jp991390i" @default.
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