caa a22 4500 465808107 CHVBK 20180323112108.0 cr unu---uuuuu 170327e19900101xx s 000 0 eng 10.1007/BF00943872 doi (NATIONALLICENCE)springer-10.1007/BF00943872 Spin-orbit coupling of ππ*-states of aromatic molecules in zero differential overlap approximation [Elektronische Daten] [E. Babich, A. Luzanov, Yu. Pedash, O. Ponomarev] It has been shown that, in the standard π-scheme using a 2pz-AO basis and the principle of zero differential overlap, there are nonzero three-center contributions of one-electron spin-orbit coupling (SOC). Systematic calculations have been performed on the π-channel of SOC for condensed and heteroaromatic molecules. Prohibition rules in alternant hydrocarbons make it possible to ignore, in the firstorder approximation, SOC between states with identical alternant parity. It has been shown that SOC of π-states in systems with a chain structure is an order of magnitude smaller than in analogous condensed systems. A breakdown of alternant character in heterosubstitution usually reduces the SOC effect. Plenum Publishing Corporation, 1990 Babich E. Khar'kov University, USSR aut Luzanov A. Khar'kov University, USSR aut Pedash Yu Khar'kov University, USSR aut Ponomarev O. Khar'kov University, USSR aut Theoretical and Experimental Chemistry Kluwer Academic Publishers-Plenum Publishers 26/1(1990-01-01), 15-21 0040-5760 26:1<15 1990 26 11237 https://doi.org/10.1007/BF00943872 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00943872 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Babich E. Khar'kov University, USSR aut NATIONALLICENCE 700 1- Luzanov A. Khar'kov University, USSR aut NATIONALLICENCE 700 1- Pedash Yu Khar'kov University, USSR aut NATIONALLICENCE 700 1- Ponomarev O. Khar'kov University, USSR aut NATIONALLICENCE 773 0- Theoretical and Experimental Chemistry Kluwer Academic Publishers-Plenum Publishers 26/1(1990-01-01), 15-21 0040-5760 26:1<15 1990 26 11237 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer