Table 2 Configurations making significant contributions to the ground state (11Ag) wave functions of RGM-n (n = 28–72), computed using the MRSDCI approach, and the standard (Std) and screened (Scr) parameters in the PPP-model Hamiltonian.

From: Excited States and Optical Properties of Hydrogen-Passivated Rectangular Graphenes: A Computational Study

System

Scr

Std

RGM-28

|HF〉 (0.7899)

|HF〉 (0.8315)

|H → L; H → L〉 (0.2264)

|H → L; H → L〉 (0.2362)

RGM-30

|HF〉 (0.8143)

|HF〉 (0.8574)

|H → L; H → L〉 (0.1685)

|H → L; H → L〉 (0.1415)

RGM-36

|HF〉 (0.7269)

|HF〉 (0.7572)

|H → L; H → L〉 (0.3468)

|H → L; H → L〉 (0.3399)

RGM-40

|HF〉 (0.7946)

|HF〉 (0.8401)

|H → L; H → L〉 (0.1796)

|H → L; H → L〉 (0.1534)

RGM-42

|HF〉 (0.7247)

|HF〉 (0.7530)

|H → L; H → L〉 (0.3508)

|H → L; H → L〉 (0.3342)

RGM-50

|HF〉 (0.8044)

|HF〉 (0.8434)

|H → L; H → L〉 (0.2064)

|H → L; H → L〉 (0.1586)

RGM-54

|HF〉 (0.6504)

|HF〉 (0.6400)

|H → L; H → L〉 (0.4866)

|H → L; H → L〉 (0.4975)

RGM-56

|HF〉 (0.6798)

|HF〉 (0.6724)

|H → L; H → L〉 (0.4541)

|H → L; H → L〉 (0.4469)

RGM-72

|HF〉 (0.6164)

|HF〉 (0.5958)

|H → L; H → L〉 (0.5562)

|H → L; H → L〉 (0.5666)

  1. |HF〉 denotes the closed-shell restricted Hartree-Fock configuration, with respect to which other configurations are defined. In particular, |H → L; H → L〉 denotes the doubly-excited configuration with respect to the |HF〉, obtained by promoting two electrons from HOMO (H) to LUMO (L), of the concerned RGM. The expansion coefficient of each configuration in the ground state wave function is written in the parenthesis next to it.
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