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首页> 外文期刊>The Journal of Chemical Physics >MULTIREFERENCE CONFIGURATION INTERACTION STUDIES ON METASTABLE STATES OF THE DICATION BN2+
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MULTIREFERENCE CONFIGURATION INTERACTION STUDIES ON METASTABLE STATES OF THE DICATION BN2+

机译：BN2 +介导亚稳态的多参考构象相互作用研究

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Multireference CI calculations predict fourteen states of BN2+ to be quasibound, an uncommonly large number for a first-row diatomic, confirming the important role played by the electropositive B atom in stabilizing molecular dications. About two-thirds of the metastable potentials have dissociation barriers (D-eff) between 0.59 and 2.25 eV, accommodating several vibrational levels and therefore being kinetically stable. The ground state X (3) Sigma(-), however, might be difficult to study experimentally because it is only weakly bound (D-eff=0.23 eV), and its formation via ionization of BN or BN+ has unfavorable Franck-Condon factors (FCF). The 1 (5) Sigma(-) state is the best candidate for detecting BN2+: Its barrier is the highest (D-eff-2.25 eV), sustaining about 30 vibrational levels (with tunneling lifetimes tau(upsilon)(T) approximate to infinity for upsilon < 20), and the ionization FCFs are favorable. The 1 (1) Delta state might also be detectable since its properties are similar to those of 1 (5) Sigma(-). Near equilibrium, most metastable states are described by the configurations 3 sigma(2)4 sigma 5 sigma 1 pi(2) and 3 sigma(2)4 sigma 1 pi(3), both having charge distributions B2+N. The adiabatic ionization potential into BN2+ (X (3) Sigma(-)) is 21.4 eV for ionization from BN+ (X (4) Sigma(-)) and 32.9 eV from BN(X (3) Pi). The corresponding IPs into 1 (5) Sigma(-) lie 1.12 eV higher. (C) 1995 American Institute of Physics. [References: 63]
机译：多参考CI计算预测BN2 +的十四种状态是准结合的，对于第一行双原子来说这是一个不常见的数目，证实了正电B原子在稳定分子指示中起着重要作用。大约三分之二的亚稳电位具有在0.59和2.25 eV之间的解离势垒（D-eff），可容纳多个振动水平，因此在动力学上是稳定的。但是，基态X（3）Sigma（-）可能很难进行实验研究，因为它仅是弱结合的（D-eff = 0.23 eV），并且通过BN或BN +的电离形成具有不利的Franck-Condon因子（FCF）。 1（5）Sigma（-）状态是检测BN2 +的最佳候选者：其势垒最高（D-eff-2.25 eV），可承受约30个振动水平（隧穿寿命tau（upsilon）（T）约等于upsilon <20时的无穷大，电离FCF是有利的。 1（1）Delta状态也可能是可检测到的，因为其性质类似于1（5）Sigma（-）的性质。接近平衡时，大多数亚稳态由结构3 sigma（2）4 sigma 5 sigma 1 pi（2）和3 sigma（2）4 sigma 1 pi（3）描述，它们都具有电荷分布B2 + N。从BN +（X（4）Sigma（-））电离到BN2 +（X（3）Sigma（-））的绝热电离势是21.4 eV，从BN（X（3）Pi）产生32.9 eV。进入1（5）Sigma（-）的对应IP高1.12 eV。 （C）1995年美国物理研究所。 [参考：63]

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