Spin-orbit coupling in biradicals. 4. Zero-field splitting in triplet nitrenes, phosphinidenes, and arsinidenes

0194995 - UOCHB-X 20030303 RIV CZ eng J - Journal Article
Havlas, Zdeněk - Kývala, Mojmír - Michl, Josef
Spin-orbit coupling in biradicals. 4. Zero-field splitting in triplet nitrenes, phosphinidenes, and arsinidenes.
Collection of Czechoslovak Chemical Communications. Roč. 68, č. 12 (2003), s. 2335-2343. ISSN 0010-0765
R&D Projects: GA MŠMT LN00A032
Grant - others:National Science Foundation(US) CHE-0140478
Institutional research plan: CEZ:AV0Z4040901; CEZ:AV0Z4055905
Keywords : radicals * spin-orbit coupling * EPR spectroscopy
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.041, year: 2003

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.
Permanent Link: http://hdl.handle.net/11104/0090665