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Spin‐orbit excitation in the system I + I 2 : Relativistically parameterized extended‐Hückel calculations
Author(s) -
Viste A.,
Pyykkö P.
Publication year - 1984
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560250118
Subject(s) - parameterized complexity , physics , orbit (dynamics) , spin (aerodynamics) , excitation , symmetry (geometry) , state (computer science) , atomic physics , quantum mechanics , mathematics , thermodynamics , geometry , combinatorics , algorithm , engineering , aerospace engineering
Relativistically parameterized extended‐Hückel ( REX ) calculations concerning species and exchange reactions in the system I or I* + I 2 are reported, where I = 2 P 3/2 and I* = 2 P 1/2 . From their experimental data for related halogen systems X + YZ XY + Z , E. B. Gordon, A. I. Nadkhin, S. A. Sotnichenko, and I. A. Boriev [(Chem. Phys. Lett. 86 , 209 (1982)] have proposed a conservation rule for the spin‐orbit state ( X * → Z *, X → Z ). The results of REX calculations, double‐group symmetry analysis, and schematic state correlation diagrams reported here are consistent with the proposed conservation rule. Two of the transition states are linear and the third nearly so, but no Γ 1/2 –Γ 3/2 crossings leading to spin‐orbit conversion are found.