硼嗪
化学
惰性气体
性格(数学)
从头算
计算化学
色散(光学)
从头算量子化学方法
物理化学
结合能
原子物理学
结晶学
分子
物理
有机化学
量子力学
几何学
数学
氮化硼
作者
Stefano Borocci,Angela Camerlingo,Felice Grandinetti,M. Rutigliano,Nico Sanna
标识
DOI:10.1016/j.cplett.2023.140985
摘要
The complexes of He, Ne, Ar, Kr and Xe with B3N3H6 were investigated by MP2, CCSD(T), and SAPT ab initio methods, and accurate procedures of bonding analysis. These systems are describable as mono-, di-, and tri-coordinated to the N atoms, their stabilities following the order N-mono < N-di < N-tri. The binding energies are within 1 or 2 kcal mol−1, and the interactions are dominated by the dispersion. The results are compared with those obtained recently from a DFT study on the complexes of He, Ne, Ar, and Kr with larger BN sheets [Phys. Chem. Chem. Phys. 24 (2022) 2554–2566.].
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