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
2010年
1期
7-12
,共6页
朱遵略%李伟%蔡利霞%杜丙阁%孙金锋
硃遵略%李偉%蔡利霞%杜丙閣%孫金鋒
주준략%리위%채리하%두병각%손금봉
激发态%势能函数%CASSCF%OH分子
激髮態%勢能函數%CASSCF%OH分子
격발태%세능함수%CASSCF%OH분자
excited state%potential energy function%CASSCF%OH molecule
应用 Gaussian03 程序包中提供的完全活性空间自洽场 (CASSCF) 方法, 采用多种标准基组对 OH 分子A~2∑~+ 态的几何结构进行了优化和势能曲线计算、并将计算结果拟合成了解析的 Murrell-Sorbie 函数.利用得到的解析势能函数进一步计算了该态的光谱常数,并与实验结果进行了比较.此外,本文还给出了一种新的活性空间的选择方法.
應用 Gaussian03 程序包中提供的完全活性空間自洽場 (CASSCF) 方法, 採用多種標準基組對 OH 分子A~2∑~+ 態的幾何結構進行瞭優化和勢能麯線計算、併將計算結果擬閤成瞭解析的 Murrell-Sorbie 函數.利用得到的解析勢能函數進一步計算瞭該態的光譜常數,併與實驗結果進行瞭比較.此外,本文還給齣瞭一種新的活性空間的選擇方法.
응용 Gaussian03 정서포중제공적완전활성공간자흡장 (CASSCF) 방법, 채용다충표준기조대 OH 분자A~2∑~+ 태적궤하결구진행료우화화세능곡선계산、병장계산결과의합성료해석적 Murrell-Sorbie 함수.이용득도적해석세능함수진일보계산료해태적광보상수,병여실험결과진행료비교.차외,본문환급출료일충신적활성공간적선택방법.
The equilibrium geometric for A~2∑~+ electronic state of OH molecule is optimized using the Complete Active Space SCF (CASSCF) method with a variety of basis sets. Simultaneously, the potential energy curve for this state is calculated in the same standard. Then, we fit the computational result into the analytical Murrell-Sorbie function. We calculate the spectroscopy constants by means of the analytical potential energy function and compare the computational result with the experimental result. In addition, this paper also gives out a novel way to select the complete active space.
