Localized molecular orbitals: A bridge between chemical intuition and molecular quantum mechanics

England, Walter B.; Salmon, Lydia S.; Ruedenberg, Klaus

doi:10.1007/bfb0051440

Cited by 84 publications

(40 citation statements)

References 16 publications

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“…While corresponding [64,65] or localized [66][67][68][69] orbitals may be more useful, we propose the simple route of examining 1 and 1 s (and their integrated atomic values). The former gives the total number of electrons on the atomic centers or groups while the latter yields information about the position and alignment of the unpaired electrons.…”

Section: Oxidation States and Electron Configurationsmentioning

confidence: 99%

A Theoretical Study of the 3d‐M(smif)₂Complexes: Structure, Magnetism, and Oxidation States

et al. 2011

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We carry out a theoretical investigation of the recently reported M(smif)(2) series1,2 and find a number of interesting phenomena. These include complex potential energy surfaces with near-degenerate stationary points, low-lying states, non-trivial electron configurations, as well as non-innocent ligand behavior. The M(smif)(2) exhibit a delicate balance between geometry and electronic structure, which has implications not only for their reactivity but also for controlling their properties through ligand design. We address methodological issues and show how conceptual quantities such as oxidation states and electronic configurations can be extracted through a simple analysis of the electron and spin densities-without a complicated examination of the underlying orbitals.

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Section: Oxidation States and Electron Configurationsmentioning

confidence: 99%

A Theoretical Study of the 3d‐M(smif)₂Complexes: Structure, Magnetism, and Oxidation States

et al. 2011

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“…A simple and instructive rationalization of the observed trends may be proposed on the basis of localized molecular orbitals (LMO, Aj) [17]. The following discussion refers to LMO's calculated with the STO-3G basis set, and derived according to the Foster-Boys localization procedure [ 181 ; similar qualitative conclusions are reached using the SPINDO model together with the Edmiston-Ruedenberg criterion [17].…”

Section: 'Jmentioning

confidence: 99%

“…The following discussion refers to LMO's calculated with the STO-3G basis set, and derived according to the Foster-Boys localization procedure [ 181 ; similar qualitative conclusions are reached using the SPINDO model together with the Edmiston-Ruedenberg criterion [17].…”

Section: 'Jmentioning

confidence: 99%

The Electronic States of the Pentatetraene Radical Cation

Bieri

Dill

Heilbronner

et al. 1977

Helvetica Chimica Acta

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SummaryHelm excited photoelectron spectra of pentatetraene and the inferred ionization energies are reported. The first band has a characteristic Franck-Condon envelope similar to the first photoelectron bands of allene and butatriene. The four bands found below 16 eV ionization energy have been assigned to the X2E, A2E, B2E and C2B2 states of the radical cation of pentatetraene by comparison with STO-3G and SPINDO calculations on the cumulene series. The correlation scheme includes the 2s shell ionization energies of ethylene, allene and butatriene. The x-orbital ionization trends of the cumulenes are discussed in the framework of localized orbitals calculated with the STO-3G basis set.A synthesis has recently been developed [I] for pentatetraene, C5H4 (4). In this paper we report its photoelectron spectrum and compare it with those of the lower homologues in the cumulene series, ethylene [2-41, allene [3] [5] and butatriene [6].

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“…(17) and (19). Evaluation of the matrix elements in (20) with the APSG reference state can be done with the aid of algebraic rules outlined in previous publications of this series [4,5,28,29].…”

Section: Two-electron Interactions Computed By a Geminal Reference Statementioning

confidence: 99%

Interaction of chemical bonds. V. Perturbative corrections to geminal-type wave functions

Rosta

Śurján

2000

Int. J. Quantum Chem.

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Localized molecular orbitals: A bridge between chemical intuition and molecular quantum mechanics

Cited by 84 publications

References 16 publications

A Theoretical Study of the 3d‐M(smif)₂Complexes: Structure, Magnetism, and Oxidation States

A Theoretical Study of the 3d‐M(smif)₂Complexes: Structure, Magnetism, and Oxidation States

The Electronic States of the Pentatetraene Radical Cation

Interaction of chemical bonds. V. Perturbative corrections to geminal-type wave functions

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Localized molecular orbitals: A bridge between chemical intuition and molecular quantum mechanics

Cited by 84 publications

References 16 publications

A Theoretical Study of the 3d‐M(smif)2Complexes: Structure, Magnetism, and Oxidation States

A Theoretical Study of the 3d‐M(smif)2Complexes: Structure, Magnetism, and Oxidation States

The Electronic States of the Pentatetraene Radical Cation

Interaction of chemical bonds. V. Perturbative corrections to geminal-type wave functions

Contact Info

Product

Resources

About

A Theoretical Study of the 3d‐M(smif)₂Complexes: Structure, Magnetism, and Oxidation States

A Theoretical Study of the 3d‐M(smif)₂Complexes: Structure, Magnetism, and Oxidation States