含铍离子Be^+、(BeO)^+及(BeO_2)^+的从头计算研究

Quantum Chemical Calculation of Be^+,(BeO)^+ and (BeO_2)^+ by ab initio Method

本文用量子化学从头计算方法对Be^+、(BeO)^+及(BeO_2)^+等含铍一价正离子作了计算和研究。优选了(BeO)^+及(BeO_2)^+的平衡构型,获得了它们的能量和集居数。(BeO)^+的平衡核间距为1.43A,能量极小值为-87.96291 Hartree。(BeO_2)^+的平衡构型为[O-Be-O]^+直线构型,其中Be-O键长为1.535A,能量极小值为-161.83475 Hartree。认为该类离子能稳定存在的原因是由于Be与O之间共价键的形成。

The equilibrium configuration, potential energy and population of (BeO)^+ and (Be_2O)^+ ions have been calculated by quantum chemical ab initio method with STO-3G basis set. The potential energy of Be^+ is studied, too. The equi-librium internuclear distance RB_(a-o) in(BeO)^+ is 1. 43A and the potential energy of (BeO)^+ is -87. 96291 Hartree. The equilibrium configuration of (BeO_2)^+ is linear [O-Be-0]^+ with Be-O bond length 1. 535A, it＇s potential energy is -161. 88475 Hartree. The Be-O bonds in both ions are predominantly covalent. The calculation results of Be^+,(BeO)^+ and (Be0_2)^+ are compared with Be_2^+,(BeO_2)^+ and (Be_2O_2)^+.