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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Fulvenallenyl cation (C _7H _5 ~+) and its complex with an argon atom: Results of high-level quantum-chemical calculations
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Fulvenallenyl cation (C _7H _5 ~+) and its complex with an argon atom: Results of high-level quantum-chemical calculations

机译：富烯基烯丙基阳离子（C _7H _5〜+）及其与氩原子的配合物：高级量子化学计算的结果

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摘要

The fulvenallenyl cation (C _7H _5 ~+) and its complex with an argon atom have been studied by explicitly correlated coupled cluster theory at the CCSD(T)-F12x(x = a, b) level and by the double-hybrid density functional B2PLYP-D. For the free cation, an accurate equilibrium structure has been established and ground-state rotational constants of A _0 = 8116.4 MHz, B _0 = 2004.3 MHz, and C _0 = 1606.9 MHz are predicted. The equilibrium dipole moment is calculated to be μ _e = 1.305 D, with the positive end of the dipole at the acetylenic hydrogen site. Anharmonic wavenumbers of C _7H _5 ~+ were obtained by combination of harmonic CCSD(T*)-F12a values and B2PLYP-D anharmonic contributions. The most intense vibration is the pseudoantisymmetric CC stretching vibration at 2083 cm ~(-1). The potential energy surface of the complex C _7H _5 ~+?Ar is characterized by two energy minima of C _s symmetry which are separated by a very low energy barrier. The dissociation energy of the most stable structure is predicted to be D _0 = 530 ± 30 cm ~(-1).
机译：通过在CCSD（T）-F12x（x = a，b）水平上显式相关的偶合簇理论以及双杂化密度泛函研究了富烯烯基阳离子（C _7H _5〜+）及其与氩原子的配合物B2PLYP-D。对于游离阳离子，已经建立了精确的平衡结构，并且预测了基态旋转常数A _0 = 8116.4 MHz，B _0 = 2004.3 MHz和C _0 = 1606.9 MHz。平衡偶极矩经计算为μ_e = 1.305 D，偶极子的正端位于炔烃氢位。通过谐波CCSD（T *）-F12a值和B2PLYP-D非谐贡献的组合，获得C _7H _5〜+的非谐波数。最强烈的振动是2083 cm〜（-1）处的拟反对称CC拉伸振动。复数C _7H _5〜+ΔAr的势能面的特征是两个C _s对称的最小能量，它们被一个非常低的能垒隔开。预测最稳定结构的解离能为D _0 = 530±30 cm〜（-1）。

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