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
2007年
2期
257-262
,共6页
铝团簇%电子的自旋极化%核自旋-自旋偶合常数
鋁糰簇%電子的自鏇極化%覈自鏇-自鏇偶閤常數
려단족%전자적자선겁화%핵자선-자선우합상수
aluminum clusters%electronic spin polarization%spin-spin coupling constants (SSCCs)
利用传统的密度泛函理论在B3LYP/6-31+G(d)水平上优化了铝簇(Aln+,Aln与Aln-,n=2～9)的几何结构,并利用偶合的微扰的密度泛函理论在B3LYP/6-311+G(3df)水平上计算了核自旋-自旋偶合常数.优化结果表明Aln(n=2～9)中的电子是自旋极化的,与早期的质谱实验一致.核自旋-自旋偶合常数的计算结果表明电子的自旋极化与原子核的自旋取向有密切关系.
利用傳統的密度汎函理論在B3LYP/6-31+G(d)水平上優化瞭鋁簇(Aln+,Aln與Aln-,n=2～9)的幾何結構,併利用偶閤的微擾的密度汎函理論在B3LYP/6-311+G(3df)水平上計算瞭覈自鏇-自鏇偶閤常數.優化結果錶明Aln(n=2～9)中的電子是自鏇極化的,與早期的質譜實驗一緻.覈自鏇-自鏇偶閤常數的計算結果錶明電子的自鏇極化與原子覈的自鏇取嚮有密切關繫.
이용전통적밀도범함이론재B3LYP/6-31+G(d)수평상우화료려족(Aln+,Aln여Aln-,n=2～9)적궤하결구,병이용우합적미우적밀도범함이론재B3LYP/6-311+G(3df)수평상계산료핵자선-자선우합상수.우화결과표명Aln(n=2～9)중적전자시자선겁화적,여조기적질보실험일치.핵자선-자선우합상수적계산결과표명전자적자선겁화여원자핵적자선취향유밀절관계.
Geometry optimizations for charged and neutral small aluminum clusters containing 2～9 atoms were performed at B3LYP/6-31 + G(d) level of theory. The calculations show that neutral clusters,Aln( n = 2～9), are all spin polarized, being consistent with experiments. By calculating indirect nuclear spin-spin coupling constants (SSCCs) with coupled perturbed density functional theory (CPDFT) using 6 - 311 + G (3df) basis set. It was found that electronic spin polarization is closely related to nuclear spin orientations.
