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Density functional studies of the cobaltous acid dimer : preliminary results

Gajewski G., Latajka Z., Ratajczak H.

Bulletin of the Polish Academy of Sciences. Chemistry

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2002

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Vol. 50, No. 2

131-137

EN

The structure, interaction energy and vibrational frequencies of the hydrogen bonded cobaltous acid monomer and dimer were investigated at the B3LYP level with the CEP-31G** basis set. The cobaltous acid forms stable cyclic dimer with the dimerization energy of about -14 kcal/mol. The structural parameters of monomers are strongly perturbed upon dimerization, and the vibrational spectra are predicted to show large vibrational shifts compared with the monomer spectra.

2

Quantum chemical studies of Cl-...HNO comlex in the singlet and triplet electronic states

Latajka Z., Ratajczak H.

Bulletin of the Polish Academy of Sciences. Chemistry

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2001

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Vol. 49, No. 2

125-131

EN

The structure and energetics of the hydrogen bonded complex formed between HNO and Cl- in the singlet and triplet states was investigated at the MP2 level with 6-31+ G(d, p) basis set. It is shown that the complex is strongly bound. The binding energy of the complex calculated at the MP4(SDTQ)/6-311++ G(2d,2p) level is -15.42 kcal/mol for the singlet state and —25.75 kcal/mol for the triplet state.

3

Periodic Hartree-Fock studies on (HCl) infinity chain

Berski S., Latajka Z.

Polish Journal of Chemistry

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1998

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Vol. 72, nr 7S

1540-1550

EN

The infinite chain of hydrogen chloride (HCl) infinity is studies by the periodic Hartree-Fock (PHF) method using CRYSTAL 92 program. The basis sets of double zeta type containing sp- diffuse as d-and p- polarization functions are investigated. The relationship between structural and energetic parameters of (HCL) infinity and these basis sets is discussed. Furthermore, it is shown that [12s9p/6s4p] basis set of Veillard and Huzinaga, which was successfully used in stidies on HCl dimer, yields the best geometry of the infinite chain. Based on this basis set, the height of the barier for proton transfer is obtained with value of 39.6 kcal/mol. The comparison of the density of states plots (DOS) computed for (HF) infinity and (HCl) infinity indicates that computational level influences rather slightly the DOS function in case of the hydrogen chloride chain.

4

Carbyne trefoil knots - are they stable enough to exist?

Dobrowolski J.Cz., Mazurek A.P.

Polish Journal of Chemistry

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1998

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Vol. 72, nr 7S

1593-1603

EN

The structure and stability of non-linear carbon clusters of carbyne type was estimated based on ab initio quantum mechanical calculations. Both the cyclic (cacarbynes) and knotted (knocarbynes) trefoil structure of closed polycarbon chains, containing up to 84 carbon atoms, were considered. Comparison of the calculated spectral properties (IR, (13)C NMR) with those of C60 fullerene provide the basis for experimental identification of Cn cyclic and knotted structures as may have implication for interstellar dust spectroscopy.