PERIODIC HARTREE-FOCK STUDIES ON (HCL)(INFINITY) CHAIN

The infinite chain of hydrogen chloride (HCl)(infinity) is studied by the periodic Hartree-Fock (PHF) method using CRYSTAL 92 program. The b asis sets of double zeta type containing sp- diffuse as d- and p- pola risation functions are investigated. The relationship between structur al and energetic parameters of (HCl)(infinity) and these basis sets is discussed. Furthermore, it is shown that [12s9p/6s4p] basis set of Ve illard and Huzinaga, which was successfully used in studies on HCl dim er, yields the best geometry of the infinite chain. Based on this basi s set, the height of the barrier 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 c omputational level influences rather slightly the DOS function in case of the hydrogen chloride chain.