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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structures and Vibrational Frequencies of NaO_3 and NaO_3~+: The Ionization Energy of NaO_3
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Structures and Vibrational Frequencies of NaO_3 and NaO_3~+: The Ionization Energy of NaO_3

机译：NaO_3和NaO_3〜+的结构和振动频率：NaO_3的电离能

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摘要

We use high-level ab initio, up to RCCSD(T), and the density functional theory (DFT) method, B3LYP, to obtain the geometry, vibrational frequencies, and heats of formation of NaO_3(X-tilde~2B_1) and NaO_3~+(X-tilde~1A_1). In both cases, a C_(2v) diamond structure is deduced. These values allow us also to derive the adiabatic ionization energy. We obtain the following values: ΔH_f[NaO_3,0K] = -13 ± 2 kcal mol~(-1), H_f[NaO_3~+,0K] = 167 ± 2 kcal mol~(-1), and AIE(NaO_3) = 7.80 ± 0.05 eV. In addition, it was found that the B3LYP functional performs very well for the O_3~- species: both geometry and vibrational frequencies. For O_3, the method performed well for the geometry, but not so well for the vibrational frequencies. Comparison is made where appropriate to experimental data and to previous calculations. Finally, Hr is calculated for a range of reactions that may contribute to the formation of NaO_3 or NaO_3~+ in the atmosphere.
机译：我们使用直到RCCSD（T）的高级从头计算，以及密度泛函理论（DFT）方法B3LYP，以获取NaO_3（X-tilde〜2B_1）和NaO_3的几何形状，振动频率和形成热〜+（X波浪线〜1A_1）。在两种情况下，都推导了C_（2v）菱形结构。这些值还使我们能够得出绝热电离能。我们获得以下值：ΔH_f[NaO_3,0K] = -13±2 kcal mol〜（-1），H_f [NaO_3〜+，0K] = 167±2 kcal mol〜（-1）和AIE（NaO_3） ＝ 7.80±0.05eV。此外，还发现B3LYP函数对于O_3〜-物种的性能非常好：几何和振动频率。对于O_3，该方法对于几何形状效果很好，但对振动频率效果不佳。在适当的情况下对实验数据和先前的计算进行比较。最后，针对可能有助于在大气中形成NaO_3或NaO_3〜+的一系列反应计算Hr。

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