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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Na_2O and Na_2O~+: Thermodynamics and Low-Lying Electronic States
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Na_2O and Na_2O~+: Thermodynamics and Low-Lying Electronic States

机译：Na_2O和Na_2O〜+：热力学和低电子态

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High-level [up to RCCSD(T)/aug-cc-pV5Z'//RCCSD/aug-cc-pVQZ'] ab initio calculations are performed on Na_2O and Na_2O~+ (where the ' indicates a nonstandard aug-cc-pVXZ basis set). The electronic ground-state equilibrium geometries are found to be linear in both cases. The heats of formation. △H_f~(298)(Na_2O) and △H_f~(298)(Na_2O~+), are derived, with the recommended values being △H_f~(298)(Na_2O) = 5.5 +- 1.0 kcal mol~(-1) and △H_f~(298)(Na_2O~+) = 106.7 +- 0.5 kcal mol~(-1), respectively. It is found that large basis sets, the RCCSD(T) method, and appropriate account of basis set superposition error (BSSE) are necessary in order to obtain reliable results. S~(298) for Na_2O and Na_2O~+ are also calculated giving 67 and 63 cal K~(-1) mol~(-1), respectively. The calculations also yield △H_a~(298)(Na_2O) = 115.5 +- 1 kcal mol~(-1) and D_0(NaO…Na) = 52 +- 1 kcal mol~(-1). The adiabatic ionization energy of Na_2O is calculated as 4.86 +- 0.02 eV and corresponds to the process Na_2O~+(X~2∏_u) + e~- ← Na_2O(X~1Σ_g~+); the corresponding vertical ionization energy is calculated to be 5.00 +- 0.02 eV. The ground state of Na_2O~+ is established as the ~2∏_u state, with the A~2Σ_u~+ state lying ca. 0.65 eV above. The low-lying triplet states of Na_2O are briefly considered. The implication of the present results on the mass spectrometry of the vapor above Na_2O is discussed.
机译：对Na_2O和Na_2O〜+进行从头计算[直到RCCSD（T）/ aug-cc-pV5Z'// RCCSD / aug-cc-pVQZ']（其中'表示非标准aug-cc- pVXZ基础集）。在两种情况下，发现电子基态平衡几何形状都是线性的。形成的热量。推导出△H_f〜（298）（Na_2O）和△H_f〜（298）（Na_2O〜+），推荐值为△H_f〜（298）（Na_2O）= 5.5 +-1.0 kcal mol〜（-1 ）和△H_f〜（298）（Na_2O〜+）= 106.7±0.5 kcal mol〜（-1）。已经发现，为了获得可靠的结果，需要大的基集，RCCCD（T）方法和适当的基集叠加误差（BSSE）帐户。还计算出Na_2O和Na_2O〜+的S〜（298），分别得到67和63 cal K〜（-1）mol〜（-1）。计算还得出△H_a〜（298）（Na_2O）= 115.5 +1 kcal mol〜（-1）和D_0（NaO…Na）= 52 +1 kcal mol〜（-1）。 Na_2O的绝热电离能经计算为4.86 +-0.02 eV，对应于过程Na_2O〜+（X〜2∏_u）+ e〜-←Na_2O（X〜1Σ_g〜+）;计算出相应的垂直电离能为5.00 +-0.02 eV。 Na_2O〜+的基态被确定为〜2∏_u状态，而A〜2Σ_u〜+状态大约为。高于0.65 eV。简要考虑了Na_2O的低三重态。讨论了本研究结果对Na_2O上方蒸气的质谱的影响。

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