Second order Jahn–Teller interactions at unusually high molecular orbital energy separations

Autor:	Dean J. Tantillo, Henry B. Wedler, Philip P. Power, Paul Wendelboe
Rok vydání:	2020
Předmět:	Inorganic Chemistry Molecular orbital energy Physics Valence (chemistry) Atomic orbital 010405 organic chemistry Jahn–Teller effect Molecular orbital Density functional theory 010402 general chemistry 01 natural sciences Molecular physics 0104 chemical sciences
Zdroj:	Dalton Transactions. 49:5175-5182
ISSN:	1477-9234 1477-9226
DOI:	10.1039/d0dt00137f
Popis:	Second order Jahn-Teller (SOJT) effects arise from interactions between filled and empty molecular orbitals of like symmetry. These interactions often lead to structural distortions whose extent is inversely proportional to the energy difference between the interacting orbitals. The main objectives of the work described here are (1) the calculation (using density functional theory methods) of the energies of the valence molecular orbitals in the species EH3 (E = N, P, As or Sb), HEEH (E = C, Si, Ge or Sn), and H2EEH2, (E = C, Si, Ge or Sn) and (2) the correlation of these energies with barriers for planarization or linearization. The calculations suggest an upper limit of about 12 eV energy separation of the interacting levels for SOJT effects to be significant, which is considerably larger than previously thought and implies that SOJT effects may be more common than currently realized.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::114e0fda9be257c3422b6433d7a26bdd https://doi.org/10.1039/d0dt00137f Zobrazit plný text záznamu