Periodic Hartree-Fock studies on (HCl) infinity chain

• Autorzy: Berski S. , Latajka Z.
• Języki publikacji: EN

Abstrakty

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.

Słowa kluczowe

EN

PERIODIC HARTREE-FOCK; hydrogen chloride; band structure; density of states; AB INITIO 1234; DIFFUSE FUNCTIONS; proton transfer

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 1998
• Tom: Vol. 72, nr 7S
• Strony: 1540--1550
• Opis fizyczny: Bibliogr. 29 poz., tab., wykr.

Twórcy

autor

Berski S.

autor

Latajka Z.

• Faculty of Chemistry University of Wrocław 14 F. Joliot-Curie 50-383 Wrocław Poland