The Library
The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters
Tools
Tools
Tools
Ganyushin, Dmitry, Gilka, Natalie, Taylor, Peter R., Marian, Christel M. and Neese, Frank (2010) The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters. Journal of Chemical Physics, Vol.132 (No.14). Article: 144111 . doi:10.1063/1.3367718 ISSN 0021-9606.
Research output not available from this repository.
Request-a-Copy directly from author or use local Library Get it For Me service.
Official URL: http://dx.doi.org/10.1063/1.3367718
Abstract
In this work, the resolution of the identity (RI) approximation is developed for the calculation of the electron-electron spin-spin coupling (SSC) interaction that is a central component of the zero-field splitting (ZFS) term in the effective spin Hamiltonian. The approximated integrals are then used in large-scale multireference configuration interaction treatments of the SSC interaction. The SSC contribution to the ZFS is treated using the Breit-Pauli spin-spin Hamiltonian in conjunction with first-order perturbation theory. Test calculations on a set of diatomic molecules reveal that the error of the RI approximation does not exceed 0.01 cm(-1) even if standard auxiliary basis sets are used. This error of less than 1% is considered to be negligible compared to the presently achievable accuracy of the SSC calculations relative to experimental data. The present development allows the correlated ab initio calculation of ZFS parameters of larger systems such as linear polyenes and linear polyacenes. The basis set convergence of the calculated ZFS values was investigated, and the effect of electronic correlation on the calculated ZFS parameters is discussed.
| Item Type: | Journal Article | ||||
|---|---|---|---|---|---|
| Subjects: | Q Science > QC Physics | ||||
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
| Journal or Publication Title: | Journal of Chemical Physics | ||||
| Publisher: | American Institute of Physics | ||||
| ISSN: | 0021-9606 | ||||
| Official Date: | 14 April 2010 | ||||
| Dates: |
|
||||
| Volume: | Vol.132 | ||||
| Number: | No.14 | ||||
| Number of Pages: | 11 | ||||
| Page Range: | Article: 144111 | ||||
| DOI: | 10.1063/1.3367718 | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access | ||||
| Funder: | Royal Society (Great Britain), Stipend-Fonds trust of the Verband der Chemischen Industrie e. V, Marie Curie Research Training Network Nanoquant, Wolfson Foundation through the Royal Society, Chemistry at Spin Centers, Universitat Bonn together with a grant of the German Science Foundation | ||||
| Grant number: | 813, NE 690/6-1 |
Data sourced from Thomson Reuters' Web of Knowledge
Request changes or add full text files to a record
Repository staff actions (login required)
 |
View Item |
