The VB Theory of Aromaticity

Abstract

In HMO theory, the basis set is made up of AO’s, and the energy and overlap matrix elements are defined as follows:⁹¹

$$< {x_t}\left| {\hat H} \right|{x_t} > = {\alpha _t}$$

((120))

$$< {x_t}\left| {\hat H} \right|{x_u} > = {\beta _{tu}}$$

((121))

$$< {x_t}\left| {{x_t} > } \right. = 1$$

((122))

$$< {x_t}\left| {{x_u} > } \right.= {s_{tu}}$$

((123))

β_tuα s_tu[See equation (14)]