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Origin of the Large Spin–Orbit Effect in the Vibrational Frequencies of Haloalkane Cations
Author(s) -
Lee Mina,
Kim Myung Soo
Publication year - 2006
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200600449
Subject(s) - halogen , chemistry , spin (aerodynamics) , coupling (piping) , chemical physics , spin–orbit interaction , content (measure theory) , orbit (dynamics) , computational chemistry , crystallography , condensed matter physics , physics , materials science , organic chemistry , thermodynamics , alkyl , aerospace engineering , engineering , metallurgy , mathematical analysis , mathematics
In a spin : The vibrational frequencies of open‐shell molecular cations are dramatically affected by spin–orbit coupling. The authors show that hyperconjugative inter‐halogen interaction plays a vital role and that the effect can be magnified when intermediate, rather than very strong or very weak, interactions are present.