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
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله

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 10â17, 10â15 and 10â10, 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
Journal: Computational and Theoretical Chemistry - Volume 963, Issue 1, January 2011, Pages 76-84
نویسندگان
David Schmidling,