کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5391038 1505174 2006 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Accurate intermolecular ground state potential of the He-HCl van der Waals complex
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Accurate intermolecular ground state potential of the He-HCl van der Waals complex
چکیده انگلیسی
We evaluate the rovibrational spectrum of the He-HCl van der Waals complex from an accurate ground state intermolecular potential, obtained from CCSD(T) interaction energies. After a systematic basis set study, we select the aug-cc-pV5Z basis set extended with midbond functions. The potential is characterized by two linear minima, i.e., He-ClH and He-HCl, with distances from the He atom to the HCl centre of mass of 3.349 and 3.832 Å, respectively; and energies of −32.74 and −31.16 cm−1, respectively. The rovibrational spectra for the different isotopic species are calculated. The results are compared to those previously available.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 419, Issues 1–3, 15 February 2006, Pages 55-58
نویسندگان
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