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Li 4 C 4 H 2 N 2 : A molecule with large hyperpolarizabilities and electride characteristic
Author(s) -
Oliveira Igor M.,
Castro Marcos A.,
Leão Salviano A.,
Fonseca Tertius L.,
Pontes Renato B.
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25661
Subject(s) - polarizability , molecule , lithium (medication) , dipole , chemistry , excitation , binding energy , atomic physics , crystallography , computational chemistry , physics , medicine , organic chemistry , quantum mechanics , endocrinology
We design and systematically investigate the structural stability, electrical, and optical properties of a novel molecule named Li 4 C 4 H 2 N 2 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 Li 4 C 4 H 2 N 2 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 7.88 × 10 3a.u. and 2.87 × 10 6a.u., respectively, indicating that this molecule has potential for application in nonlinear optical devices.