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• 作者：Ilias Magoulas ; Aristotle Papakondylis ; Aristides Mavridis
• 刊名：Journal of Physical Chemistry A
• 出版年：2014
• 出版时间：June 5, 2014
• 年：2014
• 卷：118
• 期：22
• 页码：3990-3995
• 全文大小：278K
• 年卷期：v.118,no.22(June 5, 2014)
• ISSN：1520-5215

文摘

The weakly interacting BNg and BNg₂ molecular systems, Ng = He, Ne, Ar, Kr, and Xe, have been thoroughly studied through coupled-cluster RCCSD(T) calculations and large correlation consistent basis sets. For the BNg diatomics, the states examined are the X²螤 and A²危⁺, and the X̃²B₁ state for the C_2v BNg₂ triatomics. A series of corrections render our final results reliable, judging as well from the (limited) experimental numbers available. Both BHe and BHe₂ are marginally unbound, whereas the attractive interactions of the BNg X²螤 states, where Ng = Ne, Ar, Kr, and Xe, are D₀ = 19.8, 98.2, 141.9, and 209.1 cm^鈥?, respectively. For the BRn (Rn = radon) species, an estimated value of interaction energy D₀ 鈮?280 cm^鈥? is obtained by a D₀ versus static polarizability (伪) extrapolation. Corresponding atomization energies of the BNg₂ (X̃²B₁) molecules are AE₀ = 52.0 (BNe₂), 263.4 (BAr₂), 384.6 (BKr₂), and 576.9 (BXe₂) cm^鈥?.