非平面共价键分子成键构型的中间sp-杂化.PDFVIP

Intermediate sp-Hybridization for Bonding Configurations in Nonplanar Covalent Molecules 非平面共价键分子成键构型的中间 sp-杂化 (Written in the year 2000) Cao Zexiana,b,∗ a) National Laboratory for Surface Physics, Institute of Physics, Chinese Academy of Sciences, P.O.Box 603, 100080 Beijing, P.R.China. b) Fachbereich Physik, Universität Kaiserslautern, 67653 Kaiserslautern, Germany. Abstract Representations for symmetric and asymmetrical intermediate sp −hybridization are provided. With given representations, the development of electronic structure in the C -symmetrical C H molecule and the bonding 3v 2 6 configuration in cluster C60 have been analyzed. The spherical structure of C60 does not necessarily require the fourth hybrid, h4, to lean along the radial direction. Rather, it runs at an angle of 3.83° from the radius in the plane bisecting a pentagon to achieve a maximum overlap with the adjacent h4-hybrids. By virtue of these representations, a number of properties of covalent molecules and solids can be calculated at ease. ∗ Correspondence should be sent to the permanent address in China. Tel: 0086-10 Fax: 0086-10- Email: zxcao@aphy.iphy.ac.cn 1 In the course of studying the electronic properties of covalent molecules and solids it is usually convenient to employ the concept of hybrids, i.e. some proper combinations of the atomic orbitals, which allow significant approximations to be made. A linear combination of p-orbitals with the s-orbital (termed s