原子与分子物理学报
原子與分子物理學報
원자여분자물이학보
CHINESE JOURNAL OF ATOMIC AND MOLECULAR PHYSICS
2014年
6期
880-886
,共7页
电场%BN%几何结构%电子结构
電場%BN%幾何結構%電子結構
전장%BN%궤하결구%전자결구
Electric field%BN%Geometrical structure%Electronic structure
采用QCISD方法研究了BN基态分子在不同场强条件下的稳定构型及激发态性质。分析了外电场对BN分子键长、总能量、能级、谐振频率和红外谱强度以及对BN分子前10个激发态的激发能、振子强度等的影响。结果表明随着正向电场的逐渐增大， BN分子键长先减小后增大；分子总能量则先增大后减小；分子电偶极矩μ增大；费米能级和能隙均减小。谐振频率及红外谱强度均随正向电场的增大而增大。由基态到第1激发态的波长减小，激发能增大，而基态至第2－10激发态的波长增大而激发能减小。
採用QCISD方法研究瞭BN基態分子在不同場彊條件下的穩定構型及激髮態性質。分析瞭外電場對BN分子鍵長、總能量、能級、諧振頻率和紅外譜彊度以及對BN分子前10箇激髮態的激髮能、振子彊度等的影響。結果錶明隨著正嚮電場的逐漸增大， BN分子鍵長先減小後增大；分子總能量則先增大後減小；分子電偶極矩μ增大；費米能級和能隙均減小。諧振頻率及紅外譜彊度均隨正嚮電場的增大而增大。由基態到第1激髮態的波長減小，激髮能增大，而基態至第2－10激髮態的波長增大而激髮能減小。
채용QCISD방법연구료BN기태분자재불동장강조건하적은정구형급격발태성질。분석료외전장대BN분자건장、총능량、능급、해진빈솔화홍외보강도이급대BN분자전10개격발태적격발능、진자강도등적영향。결과표명수착정향전장적축점증대， BN분자건장선감소후증대；분자총능량칙선증대후감소；분자전우겁구μ증대；비미능급화능극균감소。해진빈솔급홍외보강도균수정향전장적증대이증대。유기태도제1격발태적파장감소，격발능증대，이기태지제2－10격발태적파장증대이격발능감소。
The geometrical structures and excited state properties of BN under electric field are studied by using QCISD method.The electric field effects on the bond length, total energy, energy level, harmonic frequency, infrared intensity and the excited state properties of BN molecule are explored.The results show that with the in-crease of the external electric field, the bond lengths first decrease then increase, the total energies increase first-ly, and then decrease.The dipole moments linearly increase and the energy gaps and Fermi levels decrease with the increase of the electric field.The infrared intensities and harmonic frequencies are proved to increase under the electric field.The wavelengths from ground state to the first excited state are found to increase while to the second until the tenth excited states are to increase.The excited energies from the ground state to the first excited state are increasing while to the second until tenth excited state are decreasing with the increase of the external field.
