Quantum mechanical calculations on barriers to internal rotation
作者： M. -Cl. Moireau , A. Veillard
DOI: 10.1007/BF00568790
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摘要: SCF LCAO MO calculations are reported for the borazane molecule BH3NH3, different values of dihedral angle (0°, 20°, 40°, 60°). The lower energy was found equal to -82.59651 a.u. staggered form. theoretical barrier height, 0.00524 a.u.=3.29 kcal/mole, is very close one, 0.00577 a.u., computed by Clementi ethane molecule. A study electronic density maps seems indicate that some care should be exercised in use population analysis. According criterion Bader andal., bond map characteristic ionic binding.
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