Abstract
The equilibrium geometries and energy separations of sixteen electronic states (of doublet, quartet, sextet, and octet spin multiplicities) of Ir 3 are computed using the complete active space multiconfiguration self-consistent field (CASSCF) method followed by large-scale multireference singles + doubles configuration interaction (MRSDCI) calculations that included up to 4 million configuration spin functions (CSFs). The spin-orbit effects were included using the relativistic CI (RCI) method. Two nearly degenerate electronic states were found ( 8A 2 and 8B 1 with C 2 v symmetry) within 0.1 eV. The final results including spin-orbit effects are in accord with the observed ESR spectra, provided the spectra are due to Ir 3.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
