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Jahn-Teller effect in the magnesium phthalocyanine anion (Articolo in rivista)

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Jahn-Teller effect in the magnesium phthalocyanine anion (Articolo in rivista) (literal)

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Tobik, J; Tosatti, E (2007)
Jahn-Teller effect in the magnesium phthalocyanine anion
in Journal of molecular structure (Print)
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SISSA, I-34014 Trieste, Italy; INFM, Democritos Natl Simulat Ctr, I-34014 Trieste, Italy; Abdus Salam Int Ctr Theoret Phys, I-34014 Trieste, Italy (literal)

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We present an ab initio study of the static Jahn-Teller (JT) effect in the magnesium phthalocyanine anion (MgPc-). The neutral MgPc has D-4h symmetry with a doubly degenerate e(g) affinity level and 14 B-1g plus 14 B-2g JT active modes. MgPc- is thus a physical realization of a e(g) circle times (B-1g circle plus B-2g) JT problem. We carried out a first principles DFT/LDA calculation of the electronic structure, full vibrational spectrum, and linear electron-vibration coupling constants for this system. From that we calculate a static JT energy gain of 50 meV - essentially due to a B-1g distortion - characterizing this as a relatively weak-coupling system. It is anticipated that quantum mechanical dynamic JT tunneling between the two equivalent B-1g distorted JT minima should be quite important. Two B-1g distorted saddle points are identified as the relevant transition states, with a barrier of 27 mcV above the minima. Previous work on this JT problem is also addressed. (c) 2007 Elsevier B.V. All rights reserved. (literal)

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