Potential Energy Surface for Interactions Between H and Si: Ab Initio Calculations and Analytic Fits
Applied Magnetic Resonance, ISSN: 0937-9347, Vol: 46, Issue: 6, Page: 661-669
2015
- 1Citations
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Metrics Details
- Citations1
- Citation Indexes1
Article Description
An accurate three-dimensional potential energy surface (PES) for the interaction of rigid H with Si is developed using the single and double excitation coupled cluster theory with noniterative treatment of triple excitations [CCSD (T)]. Mixed basis sets, aug-cc-pCVTZ for the Si atom and aug-cc-pVTZ for the H atom with midbond functions are used. We first fit the calculated single point energies to an analytic two-dimensional potential model at a fixed r = 2.19a value. The computations involve 198 ab initio points on the PES. The characteristics of the fitted PES are compared with those of previous surfaces. Our theoretical results in this work with an average absolute error of 0.3425 % and a maximum error less than 4.0072 % compared with the ab initio values calculated.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84940002702&origin=inward; http://dx.doi.org/10.1007/s00723-015-0665-4; http://link.springer.com/10.1007/s00723-015-0665-4; http://link.springer.com/content/pdf/10.1007/s00723-015-0665-4; http://link.springer.com/content/pdf/10.1007/s00723-015-0665-4.pdf; http://link.springer.com/article/10.1007/s00723-015-0665-4/fulltext.html; https://dx.doi.org/10.1007/s00723-015-0665-4; https://link.springer.com/article/10.1007/s00723-015-0665-4
Springer Science and Business Media LLC
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