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Spin-orbit coupling in biradicals. 4. Zero-field splitting in triplet nitrenes, phosphinidenes, and arsinidenes
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SYSNO ASEP 0194995 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Spin-orbit coupling in biradicals. 4. Zero-field splitting in triplet nitrenes, phosphinidenes, and arsinidenes Author(s) Havlas, Zdeněk (UOCHB-X) RID, ORCID
Kývala, Mojmír (UOCHB-X) RID, ORCID
Michl, Josef (UFCH-W)Source Title Collection of Czechoslovak Chemical Communications. - : Ústav organické chemie a biochemie AV ČR, v. v. i. - ISSN 0010-0765
Roč. 68, č. 12 (2003), s. 2335-2343Number of pages 9 s. Language eng - English Country CZ - Czech Republic Keywords radicals ; spin-orbit coupling ; EPR spectroscopy Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LN00A032 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z4040901 - UFCH-W AV0Z4055905 - UOCHB-X Annotation The spin-spin and spin-orbit coupling contributions to the zero-field splitting parameter D of CH3-N, CH3-P, CH3-As, SiH3-N, SiH3P, SiH3-As have been calculated from CAS(12,11)/cc-pVTZ wave functions. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2004
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