Table 4 Configurations making significant contributions to the lowest triplet state (13B2u) 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

|H → L〉 (0.8097)

|H → L〉 (0.8197)

|H − 1 → L + 1〉 (0.1390)

|H → L; H − 2 → L〉 + c.c. (0.1480)

RGM-30

|H → L〉 (0.8035)

|H → L〉 (0.8049)

|H − 1 → L + 1〉 (0.1545)

|H − 1 → L + 1〉 (0.1685)

RGM-36

|H → L〉 (0.8047)

|H → L〉 (0.8022)

|H − 1 → L + 1〉 (0.1247)

|H → L; H − 2 → L〉 − c.c. (0.1522)

RGM-40

|H → L〉 (0.7912)

|H → L〉 (0.7876)

|H − 1 → L + 1〉 (0.1681)

|H − 1 → L + 1〉 (0.1869)

RGM-42

|H → L〉 (0.8055)

|H → L〉 (0.7838)

|H → L; H − 2 → L〉 + c.c. (0.1312)

|H → L; H − 2 → L〉 − c.c. (0.1922)

RGM-50

|H → L〉 (0.8060)

|H → L〉 (0.7785)

|H − 1 → L + 1〉 (0.1224)

|H − 1 → L + 1〉 (0.1974)

RGM-54

|H → L〉 (0.8188)

|H → L〉 (0.7984)

|H → L; H − 2 → L〉 − c.c. (0.1173)

|H → L; H − 2 → L〉 − c.c. (0.1889)

RGM-56

|H → L〉 (0.8127)

|H → L〉 (0.7697)

|H → L; H − 1 → L〉 − c.c. (0.1496)

|H → L; H − 1 → L〉 − c.c. (0.2295)

RGM-72

|H → L〉 (0.8417)

|H → L〉 (0.8196)

|H → L; H − 2 → L〉 + c.c. (0.1111)

|H → L; H − 2 → L〉 − c.c. (0.1738)

  1. Various configurations are defined with respect to the closed-shell restricted Hartree-Fock configuration |HF〉. |H → L〉 denotes the singly-excited configuration with respect to the |HF〉, obtained by promoting one electron 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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