Premium
Effective core potentials and the structures of metallocenes
Author(s) -
Cook David B.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560530307
Subject(s) - core (optical fiber) , ferrocene , row , basis (linear algebra) , molecule , computational chemistry , table (database) , chemistry , crystallography , molecular physics , physics , geometry , mathematics , computer science , organic chemistry , electrode , database , optics , electrochemistry , data mining
The use of effective core potentials in the calculation of the geometrical parameters of the ferrocene molecule and its heavier analogs is reported. It is shown that a critical factor in these calculations is the efective core–core ( ECC ) potential and, in the absence of ECC s for first‐row atoms that are involved in short bonds, calculations of the geometrical parameters are not reliable. Good agreement with experimental geometries may be obtained by using the Los Alamos ECP s for atoms of the second and higher rows of the periodic table at the MP 2 level. DFT calculations have been performed and found to give numerical results comparable to MP 2 in the same basis. © 1995 John Wiley & Sons, Inc.