کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5416236 1393807 2006 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Hamiltonian description and 6D calculations on the ammonia vibrational levels
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Hamiltonian description and 6D calculations on the ammonia vibrational levels
چکیده انگلیسی
In this work, a Hamiltonian formalism and a 6D vibrational calculation procedure is described and implemented, designed for the exploration of vibrational motion in ammonia (and any XH3 molecule). The 6D potential energy surface of ammonia was modelled in simple analytical form (including the inversion potential) at the planar, totally symmetric (D3h) reference configuration. Using the described method (which is an adaptation of the formalism, previously developed and applied to benzene), 6D calculations were carried out on the vibrational level system of ammonia 14NH3, at the lower levels of vibrational excitation. On the basis of the satisfactory agreement between the calculated and the experimentally measured vibrational frequencies, the values of some important harmonic and anharmonic force constants, characterizing the ammonia PES were determined.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Spectroscopy - Volume 235, Issue 1, January 2006, Pages 93-103
نویسندگان
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