Rodríguez-Mayorga Mauricio, Ramos-Cordoba Eloy, Lopez Xabier, Solà Miquel, Ugalde Jesus M, Matito Eduard
Kimika Fakultatea Euskal Herriko Unibertsitatea (UPV/EHU) Donostia International Physics Center (DIPC) P.K. 1072 20080 Donostia, Euskadi Spain E-mail: eloy.raco_at_gmail.com.
Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química University of Girona C/ Maria Aurèlia Capmany, 69 17003 Girona Catalonia Spain.
ChemistryOpen. 2019 Feb 21;8(4):411-417. doi: 10.1002/open.201800235. eCollection 2019 Apr.
We analyze the Coulomb hole of Ne from highly-accurate CISD wave functions obtained from optimized even-tempered basis sets. Using a two-fold extrapolation procedure we obtain highly accurate results that recover 97 % of the correlation energy. We confirm the existence of a shoulder in the short-range region of the Coulomb hole of the Ne atom, which is due to an internal reorganization of the -shell caused by electron correlation of the core electrons. The feature is very sensitive to the quality of the basis set in the core region and it is not exclusive to Ne, being also present in most of second-row atoms, thus confirming that it is due to -shell correlation effects.
我们从由优化的均匀基组得到的高精度耦合簇单双激发(CISD)波函数分析氖的库仑空穴。使用双重外推程序,我们获得了高精度结果,恢复了97%的相关能。我们证实了氖原子库仑空穴短程区域中存在一个肩部,这是由于核心电子的电子关联导致的内层壳层内部重组。该特征对核心区域基组的质量非常敏感,并且并非氖所特有,在大多数第二周期原子中也存在,从而证实这是由于内层壳层关联效应所致。