摘要
B和Be化合物的电子结构研究可以为10 Be质谱检测中10 B干扰的消除提供理论依据 .用B3LYP/6 3 11+ +G(3df ,3pd)方法和G3方法计算了BF(1Σ+ ) ,BeF(2 Σ+ ) ,HBO (1A′) ,HBeO(2 Σ+ ) ,HBeF(1Σ+ ) ,BBeB(1A1) ,H2 BO(2 B2 )和H3 BO(1A′)等分子及其负离子BF-(2 П ) ,BeF-(1Σ+ ) ,HBO-(2 A′) ,HBeO-(1Σ+ ) ,HBeF-(2 A′) ,BBeB-(2 A1) ,H2 BO-(1A1) ,H3 BO-(2 A′)的电子结构 ,并利用CASSCF MRCISD方法计算了BeF(2 Σ+ ) /BeF-(1Σ+ ) ,BF(1Σ+ ) /BF-(2 П )和BF(3 П ) /BF-(4Σ-)的势能曲线 .探讨了这些体系的稳定性 .解释了10 Be质谱测量方法中的有关结果 .
Electronic structure study of molecules containing B and Be is a useful tool to understand avoiding B-10 interference in measuring Be-10. with a small accelerator mass spectrometry (AMS) system. In this paper, the electronic structures of BF((1)Sigma(+)), BeF((2)Sigma(+)), HBO((1)A'), HBeO((2)Sigma(+)), HBeF((1)Sigma(+)), BBeB((1)A(1)), H2BO(B-2(2)), H3BO ((1)A'), BF- ((2)Pi), BeF-((1)Sigma(+)), HBO-((2)A'), HBeO-((1)Sigma(+)), HBeF- ((2)A'), BBeB-((2)A(1)), H2BO-((1)A(1)) and H3BO-((2)A') are calculated at the B3LYP/6-311 + + G(3df, 3pd) and G3 level. Besides, the potential energy curves of BeF((2)Sigma(+)), BeF-((1)Sigma(+)), BF((1)Sigma(+)), BF-((2)Pi), BF((3)Pi) and BF-((4)Sigma(-)) are constructed by CASSCF-MRCISD calculations. Stability of these molecules is discussed. The related results observed in measuring Be-10 are well explained.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2003年第9期1375-1381,共7页
Acta Chimica Sinica
基金
国家自然科学基金 (No.2 0 0 730 32 )资助项目
