原子能科学技术2015，Vol.49Issue(12)：2118-2123,6.DOI:10.7538/yzk.2015.49.12.2118
MgH分子特性和势能随外电场的变化规律
Change Law of MgH Molecular Characteristics and Potential Energy with External Electric Field
摘要
Abstract
Adopting density functional method B3P86 and cc-PV5Z and setting different electric fields ,the geometric structures of MgH molecule were optimized ,and the bond lengths ,dipole moments ,vibration frequencies ,IR intensities and other physical prop-erty parameters were obtained .Using the energy of high precision coupled cluster meth-od CCSD(T ) and the same basis set to scan single point energies ,the potential energy curves of different external fields were gotten .The results show that the physical prop-erty parameters and potential energy values change with the external electric fields , especially at reverse direction electric fields .In order to get the critical dissociation elec-tric parameters , the dipole approximation was adopted to construct potential energy function model ,then the model was put to fit the corresponding potential energy curves of external electric fields .It is found that the fitted critical dissociation electric parame-ters are consistent with the numerical calculation values and theoretical analysis results , and the relative errors are less than 3% ,so the constructed model is reliable and accu-rate .These will provide important theoretical and experimental reference for further studying the molecular spectroscopy , molecular dynamics and molecular cooling with Stark effect .关键词
MgH分子/势能函数模型/外电场Key words
MgH molecule/potential energy function model/external electric field分类
数理科学引用本文复制引用
伍冬兰,谭彬,温玉峰,万慧军,谢安东..MgH分子特性和势能随外电场的变化规律[J].原子能科学技术,2015,49(12):2118-2123,6.基金项目
国家自然科学基金资助项目(11147158 ,11264020) （11147158 ,11264020）
江西省自然科学基金资助项目(2010GQW0031) （2010GQW0031）
江西省教育厅科技项目资助(GJJ12483 ,GJJ12463 ,GJJ11540) （GJJ12483 ,GJJ12463 ,GJJ11540）
