کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5386154 1505025 2010 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Accurate non-Born-Oppenheimer calculations of the lowest vibrational energies of D2 and T2 with including relativistic corrections
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Accurate non-Born-Oppenheimer calculations of the lowest vibrational energies of D2 and T2 with including relativistic corrections
چکیده انگلیسی
► New estimate of the fundamental vibrational transition in D2 molecule based on available experimental data is 2993.6108(30) cm-1. ► The inclusion of the relativistic corrections to the transition energy of D2 worsens the agreement between the theory and experiment. ► 0→1 vibrational transitions in D2 and T2 calculated with the inclusion of the relativistic corrections overestimate the experiment by about 0.01-0.02 cm-1. ► α3 QED corrections need to be included in calculations in order to improve the theoretical estimates of the vibrational frequencies.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 494, Issues 1–3, 9 July 2010, Pages 21-25
نویسندگان
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