کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5375484 1504297 2009 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio potentials for states of XeI, XeI− and XeI+
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Ab initio potentials for states of XeI, XeI− and XeI+
چکیده انگلیسی
Results from high-level quantum chemical computations (coupled clusters [CCSD(T)] and multireference average coupled-pair functional [MR-ACPF], using relativistic effective core potential [ECP] basis sets) are presented for XeI, XeI− and XeI+. Comparison is made with published determinations of bond length, dissociation energy and vibrational parameters from atomic scattering, fluorescence, zero electron kinetic energy photoelectron spectroscopy experiments, and previous calculation. For the neutral molecule, MR-ACPF, including spin-orbit coupling, provides results for all six valence states. Overall, good agreement between calculated and experimental results is observed. Further, predictions for the harmonic vibrational frequency and anharmonicity of XeI+, a species which has not yet been observed in experiment, are given for the first time.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 361, Issues 1–2, 30 June 2009, Pages 68-74
نویسندگان
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