Ab Initio Electron Propagator Methods: Applications to Fullerenes and Nucleic Acid Fragments

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

doi:10.1016/s1574-1400(10)06006-8

Cited by 35 publications

(28 citation statements)

References 38 publications

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“…The vertical detachment energies (VDEs) were obtained using the electron propagator theory (EPT) method with the outer valence Green's function (OVGF) propagator 29,30 (Table I). Also shown are the main ground-state CAM-B3LYP/6-311++G(3df,3pd) orbitals involved in the transitions to the 1 1 ππ* and 2 1 ππ* states (Table II).…”

Section: B Computationalmentioning

confidence: 99%

Competition between photodetachment and autodetachment of the $\bm {2^1\pi \pi ^}$21ππ state of the green fluorescent protein chromophore anion

Mooney

Parkes

Zhang

et al. 2014

The Journal of Chemical Physics

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Using a combination of photoelectron spectroscopy measurements and quantum chemistry calculations, we have identified competing electron emission processes that contribute to the 350-315 nm photoelectron spectra of the deprotonated green fluorescent protein chromophore anion, phydroxybenzylidene-2,3-dimethylimidazolinone. As well as direct electron detachment from S 0 , we observe resonant excitation of the 2 1 ππ* state of the anion followed by autodetachment. The experimental photoelectron spectra are found to be significantly broader than photoelectron spectrum calculated using the Franck-Condon method and we attribute this to rapid (∼10 fs) vibrational decoherence, or intramolecular vibrational energy redistribution, within the neutral radical.

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Section: B Computationalmentioning

confidence: 99%

Competition between photodetachment and autodetachment of the $\bm {2^1\pi \pi ^}$21ππ state of the green fluorescent protein chromophore anion

Mooney

Parkes

Zhang

et al. 2014

The Journal of Chemical Physics

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“…Any vertical ionization energy (IE) or VEDE calculated with electron propagator methods [12][13][14][15][16] corresponds to a Dyson orbital defined by…”

Section: Theorymentioning

confidence: 99%

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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“…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

191

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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Ab Initio Electron Propagator Methods: Applications to Fullerenes and Nucleic Acid Fragments

Cited by 35 publications

References 38 publications

Competition between photodetachment and autodetachment of the $\bm {2^1\pi \pi ^}$21ππ state of the green fluorescent protein chromophore anion

Competition between photodetachment and autodetachment of the $\bm {2^1\pi \pi ^}$21ππ state of the green fluorescent protein chromophore anion

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

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

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Ab Initio Electron Propagator Methods: Applications to Fullerenes and Nucleic Acid Fragments

Cited by 35 publications

References 38 publications

Competition between photodetachment and autodetachment of the $\bm {2^1\pi \pi ^*}$21ππ* state of the green fluorescent protein chromophore anion

Competition between photodetachment and autodetachment of the $\bm {2^1\pi \pi ^*}$21ππ* state of the green fluorescent protein chromophore anion

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

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

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Competition between photodetachment and autodetachment of the $\bm {2^1\pi \pi ^}$21ππ state of the green fluorescent protein chromophore anion

Competition between photodetachment and autodetachment of the $\bm {2^1\pi \pi ^}$21ππ state of the green fluorescent protein chromophore anion