CAJ | 학술논문

文章首先采用了多种方法对BF分子基态进行几何优化，在此基础上选用密度泛函理论B3LYP方法结合6—311g（3dr，2pd）基组，分别得到了在不同外电场（-0．03- ＋0．02a．u．）下BF分子的电子结构，讨论了在不同外电场下BF分子的键长、体系能量、电荷分布、频率、偶极矩及能级分布的规律，得出外电场对BF分子的电子结构影响成不对称性。
문장수선채용료다충방법대BF분자기태진행궤하우화，재차기출상선용밀도범함이론B3LYP방법결합6—311g（3dr，2pd）기조，분별득도료재불동외전장（-0．03- ＋0．02a．u．）하BF분자적전자결구，토론료재불동외전장하BF분자적건장、체계능량、전하분포、빈솔、우겁구급능급분포적규률，득출외전장대BF분자적전자결구영향성불대칭성。
In this paper,the geometric structure of ground state of BF molecular is o methods, then the ground states of BF molecule under electric fields ranging from --0.0 using the density functional theory DFT/B3LYP at （3df,2pd） level,And research the 1 on the bond length, system energy, charge distribution, Frequencies Dipole moment, came to the conclusion that the impact of asymmetry under external electric field on the of BF molecules. ptimizated by many 3 to ＋0.02a, u. are aw of electric fields and energy levels, electronic structure