Bounds for the Huckel energy of a graph

TL;DR

This paper establishes bounds for the Huckel energy of graphs, characterizes when bounds are tight using strongly regular graphs, and provides an infinite family of such graphs.

Contribution

It derives new bounds for Huckel energy and characterizes extremal graphs as strongly regular graphs with specific parameters.

Findings

Two upper bounds and one lower bound for HE(G) are proven.

Equality in bounds occurs if and only if G is a specific strongly regular graph.

An infinite family of these strongly regular graphs is constructed.

Abstract

Let $G$ be a graph on $n$ vertices with $r := \lfloor n/2 \rfloor$ and let $\lambda_1 \geq...\geq \lambda_{n} $ be adjacency eigenvalues of $G$. Then the H\"uckel energy of $G$, HE($G$), is defined as $$\he(G) = {ll} 2\sum_{i=1}^{r} \lambda_i, & \hbox{if $n= 2r$;} 2\sum_{i=1}^{r} \lambda_i + \lambda_{r+1}, & \hbox{if $n= 2r+1$.} $$ The concept of H\"uckel energy was introduced by Coulson as it gives a good approximation for the $\pi$-electron energy of molecular graphs. We obtain two upper bounds and a lower bound for HE$(G)$. When $n$ is even, it is shown that equality holds in both upper bounds if and only if $G$ is a strongly regular graph with parameters $(n, k, \lambda, \mu) = (4t^2 +4t +2, 2t^2 +3t +1, t^2 +2t, t^2 + 2t +1),$ for positive integer $t$. Furthermore, we will give an infinite family of these strongly regular graph whose construction was communicated by Willem Haemers to us. He attributes the construction to J.J. Seidel.