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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >LaO~+:A Diatomic Cation with a Sizable proton Affinity upon Generation of the LaOH~(2+) Dication
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LaO~+:A Diatomic Cation with a Sizable proton Affinity upon Generation of the LaOH~(2+) Dication

机译：LaO〜+：生成LaOH〜（2+）阳离子时具有较大质子亲和力的双原子阳离子

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摘要

Charge stripping of the monocationic counterparts allows for the generation of the dicationic species LaO2+ and LaOH2+ by mass spectrometric means. Energy-resolved measurements establish vertical ionization energies of IEv(LaO+) = 16.0 :f: 0.3 eV and IEv(LaOH+) = 10.8 :f: 0.3 eV. These figures are in reasonable agreement with IEv(LaO+) = 15.62 eV andIEv(LaOH+) = 10.61 eV predicted by ab initio calculations using the CCSD(T) approach. Further, the calculated properties can be used to convert the experimental IEv values to adiabatic values, i.e., IE.(LaO+) = 15.2 :f: 0.4 eV and IE.(LaOH+) = 10.8 :f: 0.4 eV. Evaluation of the dication energetics in terms of Born-Haber cycles reveals that the diatomic LaO+ monocation has a proton affinity (PA) similar to that of methane. Accordingly, reactions of LaO+ with strong Br~nstedt acids AH+ could provide a route for the generation of gaseous dications in cation/cation reactions. However, for the exothermic model reaction LaO+ + NeH+ -LaOH2+ + Ne, CCSD(T) calculations predict a sizable barrier of about 38 kcal mol-l eV~1 due to CouJomb repulsion of the monocationic reactants.
机译：单阳离子对应物的电荷汽提允许通过质谱分析方法产生阳离子型物质LaO2 +和LaOH2 +。能量分辨测量建立了IEv（LaO +）= 16.0：f：0.3 eV和IEv（LaOH +）= 10.8：f：0.3 eV的垂直电离能。这些数字与通过使用CCSD（T）方法从头算得出的IEv（LaO +）= 15.62 eV和IEv（LaOH +）= 10.61 eV合理吻合。此外，计算出的性质可用于将实验IEv值转换为绝热值，即IE。（LaO +）＝ 15.2：f：0.4eV和IE。（LaOH +）＝ 10.8：f：0.4eV。根据Born-Haber循环对除草剂能量学的评估表明，双原子LaO +单阳离子的质子亲和力（PA）与甲烷相似。因此，LaO +与强布朗斯台德酸AH +的反应可为阳离子/阳离子反应中产生气态阳离子提供一条途径。然而，对于放热模型反应LaO + + NeH + -LaOH2 + + Ne，CCSD（T）计算预测由于单阳离子反应物的库姆排斥，约38 kcal mol-1 eV〜1的可观势垒。

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