摘要
用HF／3－21G*abinitio法对金属硼化物MB2／MB＋2（M＝Li，Na，Be，Mg，Al）的75个电子态的结构进行了能量梯度法构型优化，再用大基组二次组态相互作用QCISD（T）／6－311G进行单点计算，得到了结构参数和总能量．为了考察各原子簇的稳定性，还对24个碎片的70多个电子态进行优化，并求得相应的QCISD（T）能量，在此基础上计算了原子化能、电高能、离解通道和碎片化能，得到了原子簇的稳定性规律．
By using a5 initio (at the HF/3-21G* level) and analytic energy gradients method.We have optimized 75 electronic states of geomitric configurations for MB2/MB+2 (M=Li,Na,Be,Mg,Al) series. on the basis of these optlmized results, total energies have been calculated by using single-point method at the QClSD(T)/6-311G* level. In order to investigate thc stability of the clusters, we also optimized more than 70 electronic states of 24 fragments with energies obtained at the QCISD(T) level. In the meantime, we have calculated atomization energies, fragmentation energies,ionization potential energies and dissociation channels of MB2/MB+2.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1997年第3期258-263,共6页
Acta Physico-Chimica Sinica
基金
山西省青年科学基金
中国科学院计算化学开放实验室资助
关键词
从头算
原子簇
稳定性
金属硼化物
硼化物
Ab initio, Atomic cluster, Stability, Dissociation channels, Fragmentation energies
