期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 111, 期 41, 页码 10353-10361出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp072319c
关键词
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The complete vibrational spectrum of the HO2(X-2 A) radical, up to the H + 02 dissociation limit, has been determined quantum mechanically on an accurate potential energy surface (PES), based on similar to 15000 ab initio points at the icMRCI+Q/aug-cc-pVQZ level of theory. The vibrational states are found to be assignable at low energies but become more irregular as the energy approaches the dissociation limit. However, even at very high energies, regularity still exists, in sharp contrast to earlier results based on the double rnany-body expansion (DMBE) IV potential. Several Fermi resonances have been identified, and the spectrum is fit with a spectroscopic Hamiltonian. In addition, the vibrational dynamics is analyzed using a periodic orbit approach.
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