کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5395427 1392238 2011 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
High accuracy interpolation of diatomic pseudo-potentials with high order Hermite splines
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
High accuracy interpolation of diatomic pseudo-potentials with high order Hermite splines
چکیده انگلیسی
Test data with a pseudo-potential similar to that of most diatomic molecules with added noise was interpolated with an order 12 spline at data intervals of 0.05, 0.1 and 0.2 Bohr. The resulting maximum errors in EE and vibrational energy levels were no more than several times a noise level of 10−17, 10−15 and 10−10, respectively. The lowest noise level at which the maximum errors were acceptable decreased with data range, spline order and smoothness of the function. The interpolation procedure was successfully applied to the H2 X, C and a states, for which abundant data in the form of tables of energy and gradient are available.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 963, Issue 1, January 2011, Pages 76-84
نویسندگان
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