Strong correlation effects in the electron binding energies of phthalocyanine

Zakrzewski, V. G.; Dolgounitcheva, O.; Ortiz, J. V.

doi:10.1002/qua.22360

Cited by 5 publications

(4 citation statements)

References 45 publications

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“…IEs obtained for NiPc are in good agreement with the values published previously for H 2 Pc [23] and ZnPc [24]. Comparison of these data with the energies and MOs of NiPcTSTA shows that the electron detachment phenomena in both neutral and charged species are of the same nature.…”

Section: H All-δ Isomersupporting

confidence: 89%

“…The structure of NiPc was optimized with the B3LYP functional and the 6‐311G** basis with the assumption of D 4 h symmetry. Previously, P3 and ADC(3) results were reported for phthalocyanine proper (H 2 Pc)23 and Zn phthalocyanine (ZnPc)24. The IEs obtained with the P3 method gave excellent agreement with the experimental peak positions of these two phthalocyanines25.…”

Section: Resultsmentioning

confidence: 59%

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Ab initio electron propagator calculations on electron detachment energies of nickel phthalocyanine tetrasulfonate tetraanions

Dolgounitcheva

Zakrzewski

Ortiz

2011

Int J of Quantum Chemistry

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ABSTRACT:Vertical electron detachment energies of nickel phthalocyanine tetrasulfonate tetraanion (NiPcTSTA) isomers were obtained with ab initio electron propagator methods. Quasiparticle, outer valence Green's function (OVGF), and partial third-order approximations were applied to the most stable C 4h , all-δ isomer of NiPcTSTA. Basis set influence on the detachment energies was studied on the most symmetric, D 2h , all-δ structure. Nondiagonal, renormalized methods were applied, as well. The OVGF method provided negative binding energy for the highest occupied level in excellent agreement with the experimental findings. Strong correlation effects are revealed for all low-lying π cationic states. These results were compared with those obtained with the same methods for the parent Ni phthalocyanine molecule.

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Section: H All-δ Isomersupporting

confidence: 89%

Section: Resultsmentioning

confidence: 59%

Ab initio electron propagator calculations on electron detachment energies of nickel phthalocyanine tetrasulfonate tetraanions

Dolgounitcheva

Zakrzewski

Ortiz

2011

Int J of Quantum Chemistry

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“…In this section, we would like to present some illustrative examples of applying GF technique for IPs calculations of molecular systems with chemical and biological interest. Many more examples may be found in the works of Deleuze et al55,56 and Ortiz and coworkers57–59 for relatively big molecules, as well as in the works of Trofimov and coworkers 60,61. for small and medium‐sized organic molecules.…”

Section: Illustrative Applications Of Gfsmentioning

confidence: 99%

Green's function methods for calculating ionization potentials, electron affinities, and excitation energies

Danovich

2011

WIREs Comput Mol Sci

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Green's function (GF; electron propagator) methods represent a very useful set of tools for direct calculation of electron detachment (ionization potentials), electron attachment (electron affinities), excitation energies, electron transition probabilities, and other properties. The main idea of GF methods is that for description of various properties of a many-body system, one does not need to describe all the particles of the system but rather needs information about one or two particles belonging to the system. The corresponding required quantities are the one-and two-particle GFs. Within one-or two-particle GF methods, the energy difference between an initial state and a state with one additional or one less electron is calculated directly, thus eliminating errors due to inconsistent treatment of the initial and final states.

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“…Many applications of ab initio electron propagator methods to neutral and anionic carbon clusters, fullerenes, porphyrins, phthalocyanines, nucleic acid fragments, polycyclic aromatic hydrocarbons, organometallics, and other organic compounds have been reported and reviewed recently by the author and his collaborators 61–93. In collaboration with Martínez and coworkers94–102 and Zein103,104 photoelectron spectra of metal‐oxide clusters anions have been assigned and patterns of electronic structure and reactivity have been analyzed with the aid of Dyson orbitals.…”

Section: Survey Of Recent Applicationsmentioning

confidence: 99%

Electron propagator theory: an approach to prediction and interpretation in quantum chemistry

Ortiz

2012

WIREs Comput Mol Sci

189

194

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Electron propagator theory provides a practical means of calculating electron binding energies, Dyson orbitals, and ground‐state properties from first principles. This approach to ab initio electronic structure theory also facilitates the interpretation of its quantitative predictions in terms of concepts that closely resemble those of one‐electron theories. An explanation of the physical meaning of the electron propagator's poles and residues is followed by a discussion of its couplings to more complicated propagators. These relationships are exploited in superoperator theory and lead to a compact form of the electron propagator that is derived by matrix partitioning. Expressions for reference‐state properties, relationships to the extended Koopmans's theorem technique for evaluating electron binding energies, and connections between Dyson orbitals and transition probabilities follow from this discussion. The inverse form of the Dyson equation for the electron propagator leads to a strategy for obtaining electron binding energies and Dyson orbitals that generalizes the Hartree–Fock equations through the introduction of the self‐energy operator. All relaxation and correlation effects reside in this operator, which has an energy‐dependent, nonlocal form that is systematically improvable. Perturbative arguments produce several, convenient (e.g. partial third order, outer valence Green's function, and second‐order, transition‐operator) approximations for the evaluation of valence ionization energies, electron affinities, and core ionization energies. Renormalized approaches based on Hartree–Fock or approximate Brueckner orbitals are employed when correlation effects become qualitatively important. Reference‐state total energies based on contour integrals in the complex plane and gradients of electron binding energies enable exploration of final‐state potential energy surfaces. © 2012 John Wiley & Sons, Ltd. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods

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Strong correlation effects in the electron binding energies of phthalocyanine

Cited by 5 publications

References 45 publications

Ab initio electron propagator calculations on electron detachment energies of nickel phthalocyanine tetrasulfonate tetraanions

Ab initio electron propagator calculations on electron detachment energies of nickel phthalocyanine tetrasulfonate tetraanions

Green's function methods for calculating ionization potentials, electron affinities, and excitation energies

Electron propagator theory: an approach to prediction and interpretation in quantum chemistry

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