An incremental approach for correlation contributions to the structural and cohesive properties of polymers. Coupled-cluster study of trans-polyacetylene

Yu, Ming; Kalvoda, Simon; Dolg, Michael

doi:10.1016/s0301-0104(97)00257-7

Cited by 56 publications

(46 citation statements)

References 45 publications

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“…For unsubstituted polyenes, even though a correct qualitative description is obtained with Hartree-Fock (HF) ab initio and semiempirical methods, the precise determination of BLA requires taking into account electron correlation; Møller-Plesset of the second order (MP2) with 6-31G or 6-31G* basis sets yields a BLA value of 0.08 -0.09 Å [9,10], in excellent agreement with extensive coupled-cluster calculations and experimental results [11]. On the other hand, the importance of exchange energy for bond alternation in polyenes is well recognized [12].…”

Section: Introductionsupporting

confidence: 54%

Geometric and electronic structure of zwitterionic push–pull polyenes for nonlinear optics

Geskin

Brédas

2002

Int J of Quantum Chemistry

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ABSTRACT:We present a study of the chemical structure of highly polar push-pull conjugated molecules of interest for nonlinear optics, in which purely inductive ammonium/borate substituents, R 3 N ϩ /BR 3 Ϫ , are attached to a trans-polyene chain of variable length either directly or via phenyl groups. The performance of ab initio Hartree-Fock and Møller-Plesset second order (MP2) methods is compared with that of the hybrid density functional theory (DFT) and semiempirical (AM1) Hartree-Fock and configuration interaction methods. Taking into account electron correlation at the MP2 level is important to obtain reliable molecular geometries; the hybrid DFT (BH and HLYP functional) results are found to be in close agreement with the MP2 results. Some geometries obtained with the semiempirical methods are in qualitative disagreement with the MP2/6-31G results. A chemical rationalization of the optimized structures and the nature of the substituent effect is proposed.

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Section: Introductionsupporting

confidence: 54%

Geometric and electronic structure of zwitterionic push–pull polyenes for nonlinear optics

Geskin

Brédas

2002

Int J of Quantum Chemistry

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“…Electron correlation effects in the ground states of a large number of three-dimensional ionic and covalent solids, 16 as well as polymers 17 have been studied with the incremental scheme. All these calculations used localized orbitals of finite clusters as a basis set for the correlation treatment.…”

Section: B Incremental Methodsmentioning

confidence: 99%

Ab initio treatment of electron correlations in polymers: Lithium hydride chain and beryllium hydride polymer

Abdurahman

Shukla

Dolg

2000

The Journal of Chemical Physics

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Correlated ab initio electronic structure calculations are reported for the polymers lithium hydride chain [LiH] ∞ and beryllium hydride [Be 2 H 4 ] ∞ . First, employing a Wannier-function-based approach, the systems are studied at the Hartree-Fock level, by considering chains, simulating the infinite polymers. Subsequently, for the model system [LiH] ∞ , the correlation effects are computed by considering virtual excitations from the occupied HartreeFock Wannier functions of the infinite chain into the complementary space of localized unoccupied orbitals, employing a full-configuration-interaction scheme. For [Be 2 H 4 ] ∞ , however, the electron correlation contributions to its ground state energy are calculated by considering finite clusters of increasing size modelling the system. Methods such as Møller-Plesset second-order perturbation theory and coupled-cluster singles, doubles and triples level of theory were employed. Equilibrium geometry, cohesive energy and polymerization energy are presented for both polymers, and the rapid convergence of electron correlation effects, when based upon a localized orbital scheme, is demonstrated.

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“…Previous publications have applied the incremental scheme to diamond [3,5], graphite [17], and polyacetylene [9]. The fullerene molecule is from the binding structure between diamond and graphite.…”

Section: Introductionmentioning

confidence: 99%

Wave‐function‐based ab initio correlation treatment for the buckminsterfullerene C₆₀

Paulus

2004

Int J of Quantum Chemistry

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First-principle calculations for large extended systems such as the buckminsterfullerene C 60 are mainly performed within density functional theory. They yield reasonable agreement with experiment, but wave-function-based correlations methods are preferable to obtain better insight into the correlation properties. Starting from a Hartree-Fock calculation for the solid, an incremental scheme relying on localized orbitals is developed for the correlation energy of C 60 . This many-body expansion converges well with distance of localized bonds involved in the correlation methods and with order of increments. A detailed knowledge of the influence of the correlation effects on the binding and the bond alternation is achieved. Comparison with diamond, graphite, and polyacetylene is made.

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An incremental approach for correlation contributions to the structural and cohesive properties of polymers. Coupled-cluster study of trans-polyacetylene

Cited by 56 publications

References 45 publications

Geometric and electronic structure of zwitterionic push–pull polyenes for nonlinear optics

Geometric and electronic structure of zwitterionic push–pull polyenes for nonlinear optics

Ab initio treatment of electron correlations in polymers: Lithium hydride chain and beryllium hydride polymer

Wave‐function‐based ab initio correlation treatment for the buckminsterfullerene C₆₀

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An incremental approach for correlation contributions to the structural and cohesive properties of polymers. Coupled-cluster study of trans-polyacetylene

Cited by 56 publications

References 45 publications

Geometric and electronic structure of zwitterionic push–pull polyenes for nonlinear optics

Geometric and electronic structure of zwitterionic push–pull polyenes for nonlinear optics

Ab initio treatment of electron correlations in polymers: Lithium hydride chain and beryllium hydride polymer

Wave‐function‐based ab initio correlation treatment for the buckminsterfullerene C60

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Wave‐function‐based ab initio correlation treatment for the buckminsterfullerene C₆₀