Ab initio exploration of low-lying electronic states of linear and bent MNX+ (M = Ca, Sr, Ba, Ra; X = O, S, Se, Te, Po) and their origins,Journal of Computational Chemistry

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Ab initio exploration of low-lying electronic states of linear and bent MNX+ (M = Ca, Sr, Ba, Ra; X = O, S, Se, Te, Po) and their origins
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2024-07-09 , DOI: 10.1002/jcc.27456
Isuru R Ariyarathna ₁

Affiliation

High-level multireference and coupled cluster quantum calculations were employed to analyze low-lying electronic states of linear-MNX⁺ and side-bonded-M[NX]⁺ (M = Ca, Sr, Ba, Ra; X = O, S, Se, Te, Po) species. Their full potential energy curves (PECs), dissociation energies (D_es), geometric parameters, excitation energies (T_es), and harmonic vibrational frequencies (ω_es) are reported. The first three chemically bound electronic states of MNX⁺ and M[NX]⁺ are ³∑⁻, ¹Δ, ¹∑⁺ and ³A″, ¹A′, ¹A″, respectively. The ³∑⁻, ¹Δ, ¹∑⁺ of MNX⁺ originate from the M⁺(²D) + NX(²Π) fragments, whereas the ³A″, ¹A′, ¹A″ states of M[NX]⁺ dissociate to M⁺(²S) + NX(²Π) as a result of avoided crossings. The MNX⁺ and M[NX]⁺ are real minima on the potential energy surface and their interconversions are possible. The M²⁺NX⁻/M²⁺[NX]⁻ ionic structure is an accurate representation for their low-lying electronic states. The D_es of MNX⁺ species were found to depend on the dipole moment (μ) of the corresponding NX ligands and a linear relationship between these two parameters was observed.

中文翻译：

从头开始探索线性和弯曲 MNX+（M = Ca、Sr、Ba、Ra；X = O、S、Se、Te、Po）的低电子态及其起源

采用高级多参考和耦合簇量子计算来分析线性 MNX 的低位电子态+和侧键-M[NX] + （M = Ca、Sr、Ba、Ra；X = O、S、Se、Te、Po）物种。它们的完整势能曲线（PEC）、解离能（ D e s)、几何参数、激发能量(时间e s) 和简谐振动频率 ( ω e s) 被报告。 MNX 的前三个化学结合电子态+和 M[NX] +是3 Σ - , 1 Δ， 1 Σ +和3一个”， 1一个'， 1分别是A”。这3 Σ - , 1 Δ， 1 Σ +的MNX +源自M + ( 2 D) + NX( 2 Π) 片段，而3一个”， 1一个'， 1 A” M[NX] 的状态+解离至M + ( 2 S) + NX( 2 Π) 由于避免交叉而导致。多国联盟+和 M[NX] +是势能面上的真实最小值并且它们的相互转换是可能的。他们2+ NX - /米2+ [NX] -离子结构是其低位电子态的准确表示。这D e MNX 的 s +发现物种取决于偶极矩（ μ ）相应的 NX 配体，并且观察到这两个参数之间的线性关系。

更新日期：2024-07-09

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