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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab Initio Study of the Electronic Structure and Bonding of Aluminum Nitride
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Ab Initio Study of the Electronic Structure and Bonding of Aluminum Nitride

机译：从头开始研究氮化铝的电子结构和键合

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For the diatomic aluminum nitride (A1N), we have constructed potential energy curves for 45 states employing multi-reference variational methods and quantitative basis sets. Thirty-six states are relatively strongly bound, five present local minima, and four are of repulsive nature. Almost all states are of intense multi-reference character rendering their calculation and interpretation quite problematic. Our tentative assignment of the ground state is ~3II, while a ~3SIGMA~- state is above by less than 1 kcal/mol. Our best estimate for the binding energy of the X~3II state is D_0 = 56.0 ± 0.5 kcal/mol at r_e = 1.783 A, in good agreement with the experimental values of D = 66 ± 9 kcal/mol and r_e.- 1.7864 A. The binding energy of the A~3SIGMA~- state is very similar to the X state because they both correlate to the ground-state atoms, but the bond distance of the former is 0.13 A longer. The first seven states can be tagged as follows: X~3II, A~32SIGMA~-, a~32SIGMA~+, b~1II, c~1DELTA, B~32SIGMA~+, and d~32SIGMA~+, a rather definitive order with the exception of X and A states.
机译：对于双原子氮化铝（A1N），我们使用多参考变分方法和定量基础集构建了45个状态的势能曲线。三十六个州的约束力相对较强，五个存在局部极小值，四个具有排斥性。几乎所有状态都具有强烈的多参考字符，从而使其计算和解释都成问题。我们对基态的暂定分配是〜3II，而〜3SIGMA〜-状态则高于1 kcal / mol。我们对X〜3II态结合能的最佳估计是在r_e = 1.783 A时D_0 = 56.0±0.5 kcal / mol，与D = 66±9 kcal / mol和r_e.- 1.7864 A的实验值非常吻合。 A〜3SIGMA〜-态的结合能与X态非常相似，因为它们都与基态原子相关，但是前者的键距长0.13A。前七个状态可以标记为：X〜3II，A〜32SIGMA〜-，a〜32SIGMA〜+，b〜1II，c〜1DELTA，B〜32SIGMA〜+和d〜32SIGMA〜+ X和A状态除外。

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