کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416931 | 1506921 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Multi-reference coupled-cluster study of the potential energy surface of the hydrogen fluoride dissociation including excited states
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Multi-reference coupled-cluster calculations for the potential energy surface of the HF molecule including excited states are carried out. Using the multi-reference exponential wavefunction [M. Hanrath, J. Chem. Phys. 123 (2005) 84102] and the single-reference formalism based multi-reference coupled-cluster ansatz [J. Chem. Phys. 94 (1991) 1229, J. Chem. Phys. 99 (1993) 1875] the results are analyzed and discussed with respect to full CI results. The present work completes previous studies which considered calculations with partially restricted residual equations only. A certain attention is paid to spatial degeneracy issues.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 902, Issues 1â3, 30 May 2009, Pages 59-65
Journal: Journal of Molecular Structure: THEOCHEM - Volume 902, Issues 1â3, 30 May 2009, Pages 59-65
نویسندگان
Anna Engels-Putzka, Michael Hanrath,