کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5382129 1504931 2013 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Multipole moments using extended coupled cluster method
ترجمه فارسی عنوان
لحظات چند ضلعی با استفاده از روش خوشه ای متصل شده
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
چکیده انگلیسی
Using analytic extended coupled cluster (ECC) response approach quadrupole moments, dipole-quadrupole polarizabilities and dipole polarizabilities are studied. In the current implementation of the functional we have included all the double linked terms within (CCSD) approximation. These terms will be important for the accurate description of properties at the stretched geometries. We report the properties for carbon monoxide and hydrogen fluoride molecules, as a function of bond distance and compare our results for carbon monoxide with the full CI results. We have also reported the properties of methane, tetrafluoromethane, acetylene, difluoroacetylene, water and ammonia.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volumes 568–569, 1 May 2013, Pages 170-175
نویسندگان
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