An intriguing class of excess electron oxacarbon superalkali clusters is explored for nonlinear optical response through density functional theory (DFT) methods at CAM-B3LYP/6–311++G(d,p). These superalkali clusters shows noticeable binding energies per atom (E_b) which reveals their thermodynamic stabilities (−86.45 ∼ −119.44 kcal mol⁻¹). The obtained significant VIPs values also suggest the electronic stability of these clusters. The VIP values range from 2.06 eV to 3.42 eV. These clusters show remarkable electronic properties and their HOMO-LUMO gaps (E_H-L) are significantly reduced. The lowest H-L gap of 0.96 eV is obtained for C₃O₃K₃ while the highest H-L gap of 2.07 eV is calculated for C₃S₃Li₃. The obtained PDOS spectra further provide evidence for the superior electronic properties of these clusters. The clusters show excellent nonlinear optical properties as revealed from remarkable values (1.6 × 10⁶ au) of static first hyperpolarizability. The controlling factors for hyperpolarizability are also explored by using conventional two-level model. The calculated values of β_o are correlated nicely with β_tl. The crucial excitation energy is the key factor in controlling the first hyperpolarizability. In these excess electron clusters, the second hyperpolarizability (γ_o) response increases up to 4.3 × 10⁹ au. Moreover, the calculated scattering hyperpolarizability (β_HRS) values are quite significant in these clusters and the highest value of 1.3 × 10⁶ au is calculated for C₃S₃K₃. Additionally, these clusters also possess larger dynamic nonlinearities. The dynamic second hyperpolarizability with dc-Kerr effect increases up to 1.0 × 10¹¹ au. The remarkable values for refractive index (n₂) also suggest the excellent nonlinearity of these superalkali clusters.

通过密度泛函理论（DFT）方法，在CAM-B3LYP / 6–311 ++ G（d，p）上探索了一个有趣的过量电子氧碳超碱类簇，以进行非线性光学响应。这些超碱团簇显示出每个原子显着的结合能（E _b），从而揭示了它们的热力学稳定性（-86.45〜-119.44 kcal mol ^-1）。获得的重要VIP值也表明这些簇的电子稳定性。VIP值的范围从2.06 eV到3.42 eV。这些团簇显示出显着的电子性能，并且其HOMO-LUMO间隙（E _H-L）显着减小。C ₃ O ₃ K ₃的最低HL间隙为0.96 eV而C ₃ S ₃ Li ₃的最高HL间隙为2.07 eV 。获得的PDOS光谱进一步为这些团簇的优异电子性能提供了证据。从静态第一超极化率的显着值（1.6×10 ⁶ au）可以看出，这些团簇显示出优异的非线性光学性质。还通过使用常规的两级模型探索了超极化性的控制因素。的计算值β _ö与很好地相关β _TL。关键的激发能是控制第一超极化能力的关键因素。在这些多余的电子簇中，第二超极化率（γ_o）响应增加到4.3×10 ⁹ au。此外，计算出的散射超极化率（ β _HRS）值在这些集群和1.3×10的最高值相当显著⁶ AU计算对C ₃小号₃ ķ ₃。另外，这些簇还具有较大的动态非线性。具有dc-Kerr效应的动态第二超极化率增加到1.0×10 ¹¹ au。折射率的显着值（n ₂）也表明这些超级碱金属团簇具有出色的非线性。