CORRELATION OF VIBRATIONAL ZERO-POINT ENERGY SHIFTS OF HYDRIDES UPON H/D ISOTOPE SUBSTITUTIONS WITH ELECTRONEGATIVITY

Correlation of the contribution of the stretching motion (delta(ZPE)str) to the zero-point energy shift upon H/D mono isotope substitution in H(n)A (n = 1-4) type hydrides with the electronegativity (chi) of the -H(n)-1A moiety was investigated. It is possible to represent all the delta(ZPE)str-chi data by a single crude linear line. The line, however, is too crude to make precise estimation of the delta(ZPE)str value of a hydride from the chi value or to make precise estimation of the chi value from the delta(ZPE)str value. Much more accurate linear relation between delta(ZPE)str and chi can be obtained for each of HA, H2A, H3A, and H4A groups.