Unified Hamiltonian Formalism of Jahn–Teller and Pseudo-Jahn–Teller Problems in Axial Symmetries
نویسندگان
چکیده
منابع مشابه
Experimental and Theoretical EPR Study of JahnTeller
The trigonally symmetric Mo(III) coordination compounds [HIPTN3N]MoL (L = N2, CO, NH3; [HIPTN3N]Mo = [(3,5-(2,4,6-i-Pr3C6H2)2C6H3NCH2CH2)3N]Mo) are low-spin d3, S = 1/2) species that exhibit a doubly-degenerate 2E ground state susceptible to a Jahn-Teller (JT) distortion. The EPR spectra of all three complexes and their temperature and solvent dependences are interpreted within a formal ‘2-orbi...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2021
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.1c00419