화학공학소재연구정보센터
Chemical Physics Letters, Vol.334, No.1-3, 168-172, 2001
Approximating the total pi-electron energy by means of spectral moments
A new method for approximating the total n-electron energy (E) of a conjugated hydrocarbon by means of spectral moments is put forward. The method results in expressions for E that are non-linear functions of spectral moments. Applied to benzenoid hydrocarbons, a family of (n,m)-type approximate formulae for E is obtained (n = number of vertices, m = number of edges).