Li4C4H2N2: a molecule with large hyperpolarizabilities and electride characteristic

Abstract

We design and systematically investigate the structural stability, electrical, and optical properties of a novel molecule named Li4C4H2N2 with electride characteristic. This molecule is obtained from pyridazine by replacing the two hydrogens opposed to the nitrogens by two lithium atoms and introducing other two lithium atoms bonded to the nitrogens. Dipole moment, polarizability, first and second hyperpolarizabilities, binding energies, excitation energies, and oscillator strengths of the Li4C4H2N2 molecule were computed at the coupled cluster with single and double excitations level through response theory. The binding energies of the lithium atoms to the nitrogens are larger than 70 kcal/mol, evidencing the high stability of the molecule investigated. The most representative results for β and γ are urn:x-wiley:00207608:media:qua25661:qua25661-math-0001 a.u. and urn:x-wiley:00207608:media:qua25661:qua25661-math-0002 a.u., respectively, indicating that this molecule has potential for application in nonlinear optical devices.