کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416129 | 1393798 | 2006 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio anharmonic force field and equilibrium structure of vinyl fluoride and vinyl iodide
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Ab initio anharmonic force field and equilibrium structure of vinyl fluoride and vinyl iodide Ab initio anharmonic force field and equilibrium structure of vinyl fluoride and vinyl iodide](/preview/png/5416129.png)
چکیده انگلیسی
The quadratic, cubic and semi-diagonal quartic force field of vinyl fluoride and vinyl iodide have been calculated at the MP2 level of theory employing a basis set of triple-ζ quality including a relativistic pseudopotential on iodine. A semi-experimental equilibrium structure has been derived from experimental ground state rotational constants and rovibrational interaction parameters calculated from the ab initio force field. This structure is in excellent agreement with the ab initio structure calculated at the CCSD(T) level of theory using a basis set of quadruple-ζ quality. Finally, the structure of different vinyl derivatives is compared.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Spectroscopy - Volume 239, Issue 2, October 2006, Pages 201-207
Journal: Journal of Molecular Spectroscopy - Volume 239, Issue 2, October 2006, Pages 201-207
نویسندگان
J. Demaison,