ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

On the use of Gaussian bond functions in ab initio calculations of the proton potential curves in hydrogen-bonded systems

M. Urban, S. Pavlik, and T. Kožár

Department of Physical Chemistry, Faculty of Natural Sciences, Komenský University, 816 31 Bratislava

Abstract: The effect of extending the minimum contracted Gaussian basis by simple Gaussian functions localized on hydrogen bond (bond-functions) upon potential curves of the H-bonded hydrogen in H₂0—OH^- has been investigated. The potential curves have been calculated for the 0₍₁₎—0₍₂₎ distances equal to 4.5 and 4.75 a.u. As follows from the results, the extension of the basis by bond-functions is a simple way to obtain more realistic potential curves in comparison with those obtained by the use of the minimum basis.

Full paper in Portable Document Format: 312a165.pdf

Chemical Papers 31 (2) 165–170 (1977)