摘要
用abinitio能量解析梯度法，在UHF（RHF）／3－21G水平上优化得到AlCn，AlCn+（n＝1～3）的四十三个构型，在RHF（UHF）／3－21G水平上优化得到AlC4，AlC4+的二十六个构型，CISD能量．从能量角度所研究的AlCn，AlCn+（n=1～4）构型中，最稳定的构型均是线性构型，且Al全都在端点上，同文献报导的理论和实验结果相一致．此外，还研究了原子簇的离子化能，原子平均结合能以及原子簇的碎片化通道和碎片化能，并计算了上述最稳定构型的谐振动光谱常数．
By using ab initio and analytic energy gradients method, 43 opttrized electronic states in 11 geometric condgurations of AlCn and AlCn+n=1~3 series are obtained at UHF (RHF)/3-21G level, their singles and doubles CI (CISD) energies are also obtained. 26 optndzed electronic states in 7 geometric coafigurations of AlC4 and AlC4+are obtained at UHF (RHF)/3-21G. In the point of energy, among those 69 configurations studied of AlC. and AlCn+ series, the most stable are of linear structures, and all the Al atoms are in the terminal. For AlC, AlC+, AlC2, AlC2+, AlC3, AlC3+ AlC4 and AlC4+, the most stable structures are AlC, AlC+, AlCC, AlCC+ , AlCCC, AlCCC+, AlCCCC and AlCCCC+ respectively. These results are consistent with theoretical and experimental results reported in references. In addition, harmonic vibrational analysises are performd on the most stable states of AlC. and AlCn+ n=1~4 series, namely AlC, AlCC, AlCCC,AlCCCC, AlC+, AlCC+, AlCCC+, AlCCCC+ by numerical method. Their fragmentation chanels, fragmentation energies and average binding energies are also investigated.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1995年第3期211-217,共7页
Acta Physico-Chimica Sinica
基金
高等学校博士学科点专项基金
国家自然科学基金
关键词
从头算
原子簇
能量解析梯度法
碳
铝
Ab initio, Atomic cluster, Stability, Fragmentation channels and energies
