Exploring Jahn-Teller distortions: a local vibrational mode perspective.

ABSTRACT: The characterization of normal mode (CNM) procedure coupled with an adiabatic connection scheme (ACS) between local and normal vibrational modes, both being a part of the Local Vibrational Mode theory developed in our group, can identify spectral changes as structural fingerprints that monitor symmetry alterations, such as those caused by Jahn-Teller (JT) distortions. Employing the PBE0/Def2-TZVP level of theory, we investigated in this proof-of-concept study the hexaaquachromium cation case, [Cr(OH2)6]3+ / [Cr(OH2)6]2+ , as a commonly known example for a JT distortion, followed by the more difficult ferrous and ferric hexacyanide anion case, [Fe(CN)6]4- / [Fe(CN)6]3- . We found that in both cases CNM of the characteristic normal vibrational modes reflects delocalization consistent with hi

SUBMITTER: Quintano M 

PROVIDER: S-EPMC11315727 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature