Electronic structure of the nickel tetracyanonickelate Ni(CN) 4 2? and nickel carbonyl Ni(CO)4. An ab-initio LCAO-MO-SCF calculation

Demuynck, J.; Veillard, A.

doi:10.1007/bf00533488

Cited by 105 publications

(23 citation statements)

References 35 publications

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“…Our CO orbitals are rather different from the ones reported in [7] and [8]. This is probably due to the different basis sets used (STO's versus GTF's), and not to the exchange approximation, as the HFS M.O.…”

Section: Level Ordering and Upscontrasting

confidence: 61%

“…In the case of the carbonyl complexes Ni(CO)4 and Cr(CO) 6, it has been shown [7,8] that Koopmans' theorem predicts the same ordering of IP's as is observed experimentally, i.e. the first IP's correspond to orbitals which have predominant d character.…”

Section: Introductionmentioning

confidence: 62%

“…for Cr(CO)6 two bands at 17. 8 We have repeated the calculation of IP's from CO 4a and 3a levels in Fe(CO)5 and Cr(CO)6 , now using the symmetries C3~. and C4~ respectively.…”

Section: Level Ordering and Upsmentioning

confidence: 99%

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The electronic structure of transition metal carbonyl complexes

1975

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Section: Level Ordering and Upscontrasting

confidence: 61%

Section: Introductionmentioning

confidence: 62%

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The electronic structure of transition metal carbonyl complexes

1975

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“…(e) Demuynck & Veillard (1973). -0"12 -0"06 Brown & Rawlinson (1969) (the differences are that we included all ligand-ligand overlap, and that the orbitals of CO were used in the form derived b7 Ransil (1960), without removing the ls contributions and without modifying the zc orbitals).…”

Section: Geometry Of the Benzene Ringmentioning

confidence: 99%

Electronic structure of benzene chromium tricarbonyl by X-ray and neutron diffraction at 78 K

Rees¹,

Coppens²

1973

Acta Crystallogr Sect B

155

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The crystal structure of C6H6Cr(CO)3 has been studied at 78 °K by both X-ray and neutron diffraction. The studies indicate a lowering of the benzene-ring symmetry to C3v. The C-C bonds in the ring alternate in length, the shortest bonds being trans to the carbonyl groups. The average difference is 0-017 (2)/~,. The observed bond lengths correlate well with electron overlap populations obtained in semi-empirical molecular orbital calculations. The neutron results show the hydrogen atom to be displaced by an average of 0.03 A from the plane of the benzene ring in a direction towards the chromium atom. X-N maps show large residual density features near the chromium nucleus, which are to be confirmed by further studies on related compounds. Other residual peaks correspond to the overlap density in the Cr-C, C-C, C-O and C-H bonds and to the lone-pair electrons on the oxygen atoms. The Cr-C(O) bond peaks are closer to the carbon atom, in agreement with theoretical predictions. This is the first combined X-ray and neutron diffraction study of a compound containing third-row atoms, and it is concluded that the bonding in transition metal complexes can now be studied by this technique. A spherical charge refinement of the X-ray data did not lead to satisfactory results. This is partly due to the lack of an appropriate X-ray form factor for chromium.

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“…(S)] only depend on the exponent of the outer lobes ( a M ) since all other parameters, and so the normalization factor [Eq. (18)], have been determined once and for all. In this section, it will then be convenient to denote the AGLO by GaLo(r), where a = aM will represent the exponent of the lobe function.…”

Section: Analysis Of Radial Dependence Of Aglosmentioning

confidence: 99%

Axial gaussian‐lobe orbitals: Optimization of highly angularly dependent functions

Rouzo¹

1981

Int J of Quantum Chemistry

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AbstractsHighly angularly dependent axial Gaussian-lobe orbitals (AGLO) (up to L = 5 ) are presented. The angular and radial optimizations of these functions have been realized on the ground of theoretical frameworks, previously reported in the literature and somewhat extended here. The numerical difficulties that can appear in the recombination of elementary integrals over lobes are particularly investigated. It is shown that it is necessary to limit the angular accuracy, i.e., the relevant YLo character, in order to preserve the accuracy of atomic integrals. The proposed p , d, f, g, and h AGLOS satisfy this condition, and can be used with confidence in LCAO-MO-SCF calculations. Their advantages, e.g., for the treatment of large symmetrical inorganic systems containing transition metal atoms, are emphasized.

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Electronic structure of the nickel tetracyanonickelate Ni(CN) 4 2? and nickel carbonyl Ni(CO)4. An ab-initio LCAO-MO-SCF calculation

Cited by 105 publications

References 35 publications

The electronic structure of transition metal carbonyl complexes

The electronic structure of transition metal carbonyl complexes

Electronic structure of benzene chromium tricarbonyl by X-ray and neutron diffraction at 78 K

Axial gaussian‐lobe orbitals: Optimization of highly angularly dependent functions

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