Periodic Hartree-Fock studies on (HCl)∞ chain

The infinite chain of hydrogen chloride (HCl)(infinity) is studied 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- polarisation 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 studies on HCl dimer, yields the best geometry of the infinite chain. Based on this basis 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 computational level influences rather slightly the DOS function in case of the hydrogen chloride chain.