Structure and vibrations of BnNn (n = 3–10)

摘要: Abstract The structure and harmonic vibrations of B n N clusters ( = 3–10) have been investigated using density functional theory with exact-exchange contributions. All structures are found to be cumulenic D h rings (equal bonds, alternating angles), one intense out-of-plane mode three infrared-active degenerate modes, which the top is extremely asymptotically goes about 2040 cm − for high . SCF calculations perform relatively well (especially odd), contrary isoelectronic C 2 clusters. As increases, NBN angle approaches 180°. principle seen followed only partially (odd ) similarity between