AMO in linear chains of hydrogen atoms revisited

André, Jean‐Marie; Brédas, Jean‐Luc; Delhalle, Joseph; Kalenov, Yu. A.; Piela, Lucjan; Calais, Jean‐Louis

doi:10.1002/qua.560180843

Int. J. Quantum Chem.

2009

DOI: 10.1002/qua.560180843

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AMO in linear chains of hydrogen atoms revisited

Jean‐Marie André

Jean‐Luc Brédas

Joseph Delhalle

et al.

Abstract: Detailed numerical studies of the three related method-restricted Hartree-Fock (RHF), alternant molecular orbital (AMO) with one and several coupling parameters, and unrestricted Hartree-Fcck (UHF)-have been made for a linear chain of hydrogen atoms with uniform distances. The long-range electrostatic interactions have been properly included.

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“…Nevertheless, we felt it desirable to complete our previous UHF crystal orbital studies on simple infinite periodic chains [5] using ab initio Hamiltonian [6] in order to get insight into the properties of this method. We mention that in the meantime, Andre et al [7] have obtained qualitatively very similar results to ours using slightly different basis sets for an equidistant H atomic chain.…”

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confidence: 85%

Need for electronic correlation calculations in polymers

Kertész

Koller

Ažman

2009

Int. J. Quantum Chem.

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The presence of nonsinglet instabilities of the restricted Hartree-Fcck ground-state wavefunction may be an indication of strong correlation effects. We have recently observed that such instabilities persist in some conjugated polymers even with localizable electronic structure, like strongly alternating polyene [(CH),] or its isoelectronic analog (polymethineimine) by performing ab initio sTO-3G unrestricted Hartree-Fock (UHF) calculations for these chain systems, using different geometrical arrangements. We suggest that coupled-cluster calculations might give a resolution to this problem.Hartree-Fock (HF) calculations at ab initio level using standard small basis sets are becoming routinely available [ 11. While the results of these calculations are sufficient in many cases (e.g., valence band ESCA predictions or some structural aspect), there are several well-known deficiencies of the HF theory in extended systems which call for correlation correction. Among these are (i) the qualitatively incorrect density of states for metals [2]; (ii) the energy gaps of insulators and semiconductors are too large in comparison with experiment; and (iii) in the low-density limit the Wigner crystal cannot be described by an HF wavefunction [ 31.Although the spin-unrestricted HF (UHF) [4] theory has a correct limiting behavior in this limit [3], numerical experience has shown [5] that the corresponding gaps are even larger than in the restricted HF case. Nevertheless, we felt it desirable to complete our previous UHF crystal orbital studies on simple infinite periodic chains [5] using ab initio Hamiltonian [6] in order to get insight into the properties of this method. We mention that in the meantime, Andre et al. [7] have obtained qualitatively very similar results to ours using slightly different basis sets for an equidistant H atomic chain.The basic question about the structure of quasi-one-dimensional chains relates to their bond lengths: whether all are equivalent or there is an alternating pattern of shorter and longer bonds present in these chains. According to Peierls' theorem

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supporting

confidence: 85%

Need for electronic correlation calculations in polymers

Kertész

Koller

Ažman

2009

Int. J. Quantum Chem.

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AMO in linear chains of hydrogen atoms revisited

Cited by 1 publication

References 31 publications

Need for electronic correlation calculations in polymers

Need for electronic correlation calculations in polymers

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