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
2013年
1期
14-18
,共5页
CaS%最小二乘法%双原子分子%势能函数
CaS%最小二乘法%雙原子分子%勢能函數
CaS%최소이승법%쌍원자분자%세능함수
采用B3LYP、BP86、B3P86、QClSD、CCSD方法.分别选用6-311G(2df,3pd)、6-311G(2df,2pd)、6-311G(3df,2pd)、6-311G(3df,3pd)、sddall、sdd基组对CaS基态(X1∑+)分子进行结构优化.最后选用最佳基组B3LYP/6-311G(3df,3pd)的计算结果.分别对Murrell-Sorbie(i=3,4,5,6,7,8,9)函数及修正的函数Murrell-Sorbie十C6运用最小二乘法拟合运算,导出CaS分子的力常数(f2,f3,f4)；最终选用最能反映CaS性质的函数Murrell-Sorbie(i=9),计算CaS光谱常数(ωe,Be,αe,ωexe).结果表明:用Murrell-Sorbie(i=9)函数计算出的f2,f3,f4比选用Murrell-Sorbie(i=3,4,5,6,7,8)及Murrell-Sorbie+ C6更接近实验数据；用Murrell-Sorbie(i=9)计算的CaS分子光谱常数与理论值非常吻合；CaS分子运用Murrell-Sorbie(i=9)函数能够准确表达.
採用B3LYP、BP86、B3P86、QClSD、CCSD方法.分彆選用6-311G(2df,3pd)、6-311G(2df,2pd)、6-311G(3df,2pd)、6-311G(3df,3pd)、sddall、sdd基組對CaS基態(X1∑+)分子進行結構優化.最後選用最佳基組B3LYP/6-311G(3df,3pd)的計算結果.分彆對Murrell-Sorbie(i=3,4,5,6,7,8,9)函數及脩正的函數Murrell-Sorbie十C6運用最小二乘法擬閤運算,導齣CaS分子的力常數(f2,f3,f4)；最終選用最能反映CaS性質的函數Murrell-Sorbie(i=9),計算CaS光譜常數(ωe,Be,αe,ωexe).結果錶明:用Murrell-Sorbie(i=9)函數計算齣的f2,f3,f4比選用Murrell-Sorbie(i=3,4,5,6,7,8)及Murrell-Sorbie+ C6更接近實驗數據；用Murrell-Sorbie(i=9)計算的CaS分子光譜常數與理論值非常吻閤；CaS分子運用Murrell-Sorbie(i=9)函數能夠準確錶達.
채용B3LYP、BP86、B3P86、QClSD、CCSD방법.분별선용6-311G(2df,3pd)、6-311G(2df,2pd)、6-311G(3df,2pd)、6-311G(3df,3pd)、sddall、sdd기조대CaS기태(X1∑+)분자진행결구우화.최후선용최가기조B3LYP/6-311G(3df,3pd)적계산결과.분별대Murrell-Sorbie(i=3,4,5,6,7,8,9)함수급수정적함수Murrell-Sorbie십C6운용최소이승법의합운산,도출CaS분자적력상수(f2,f3,f4)；최종선용최능반영CaS성질적함수Murrell-Sorbie(i=9),계산CaS광보상수(ωe,Be,αe,ωexe).결과표명:용Murrell-Sorbie(i=9)함수계산출적f2,f3,f4비선용Murrell-Sorbie(i=3,4,5,6,7,8)급Murrell-Sorbie+ C6경접근실험수거；용Murrell-Sorbie(i=9)계산적CaS분자광보상수여이론치비상문합；CaS분자운용Murrell-Sorbie(i=9)함수능구준학표체.
