Relative stability of planar versus double-ring tubular isomers of neutral and anionic boron cluster B20 and B20-.

摘要: High-level ab initio molecular-orbital methods have been employed to determine the relative stability among four neutral and anionic B20 isomers, particularly double-ring tubular isomer versus three low-lying planar isomers. Calculations with fourth-order Moller-Plessset perturbation theory [MP4(SDQ)] Dunning’s correlation consistent polarized valence triple zeta basis set as well coupled-cluster method including single, double, noniteratively perturbative excitations 6-311G(d) show that is appreciably lower in energy than isomers thus likely global minimum of cluster. In contrast, calculations MP4(SDQ) level 6-311+G(d) anion higher two addition, temperature effects on both B20−10 B20−11 are examined using ...