کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5415669 | 1393768 | 2009 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
H3+ as the benchmark for rigorous ab initio theory
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The observed ro-vibrational spectral lines of the simplest polyatomic molecule, H3+, serve as the benchmark to test the most rigorous ab initio theory of intra-molecular dynamics. The ground state equilibrium structure of H3+ is an equilateral triangle, but near the energies of â¼ 9913Â cmâ1, the so called barrier to linearity, it begins to sample linear configurations for which theoretical calculations are challenging because of the singularity of the Hamiltonian. We present here a continuation of the spectroscopy of H3+ above the barrier to linearity using a Ti:sapphire laser based high sensitivity spectrometer which allowed us to observe the spectrum with near shot-noise limited sensitivity. 121 new lines have been recorded from the near infrared 10Â 300Â cmâ1-13Â 700Â cmâ1 entering the visible region bringing the total number of transitions above 10Â 000Â cmâ1 to 143. The observed spectrum is compared with theoretical predictions. The remaining discrepancies mostly due to vibrational and rotational non-adiabatic effects are discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Spectroscopy - Volume 255, Issue 1, May 2009, Pages 13-23
Journal: Journal of Molecular Spectroscopy - Volume 255, Issue 1, May 2009, Pages 13-23
نویسندگان
Christopher P. Morong, Jennifer L. Gottfried, Takeshi Oka,