caa a22 4500 605545316 CHVBK 20210128100935.0 cr unu---uuuuu 210128e20150601xx s 000 0 eng 10.1007/s00723-015-0665-4 doi (NATIONALLICENCE)springer-10.1007/s00723-015-0665-4 Potential Energy Surface for Interactions Between H2 and Si: Ab Initio Calculations and Analytic Fits [Elektronische Daten] [Wang Yue, Gao Gan] An accurate three-dimensional potential energy surface (PES) for the interaction of rigid H2 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 H-H=2.19a 0 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. Springer-Verlag Wien, 2015 Yue Wang Department of Electrical Engineering, Tong ling University, 244000, Tong Ling, Anhui, People's Republic of China aut Gan Gao Department of Electrical Engineering, Tong ling University, 244000, Tong Ling, Anhui, People's Republic of China aut Applied Magnetic Resonance Springer Vienna 46/6(2015-06-01), 661-669 0937-9347 46:6<661 2015 46 723 https://doi.org/10.1007/s00723-015-0665-4 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00723-015-0665-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Yue Wang Department of Electrical Engineering, Tong ling University, 244000, Tong Ling, Anhui, People's Republic of China aut NATIONALLICENCE 700 1- Gan Gao Department of Electrical Engineering, Tong ling University, 244000, Tong Ling, Anhui, People's Republic of China aut NATIONALLICENCE 773 0- Applied Magnetic Resonance Springer Vienna 46/6(2015-06-01), 661-669 0937-9347 46:6<661 2015 46 723