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
2009年
2期
338-342
,共5页
O+NH反应%CS近似%CC方法%反应几率%速率常数
O+NH反應%CS近似%CC方法%反應幾率%速率常數
O+NH반응%CS근사%CC방법%반응궤솔%속솔상수
O+NH reaction%CS approximation%CC approach%reaction probabilities%rate constants
对于O+NH反应,在3A″和1A″势能面(Guadagnini R,Schatz G C,Walch S P.Global potential energy surface for the lowest 1A′,3A″,and 1A″states of HNO [J].J.Chem.Phys.,1995,10:774)上,我们运用coupled state or centrifugal sudden (CS)近似和close coupling or Coriolis coupled (CC)方法进行了量子动力学计算.通过比较两种方法得到的总的反应几率,我们发现对于两个势能面上的标题反应,CS近似是失效的.我们还讨论了用CS和CC方法得到的速率常数,并进行了结果比较.
對于O+NH反應,在3A″和1A″勢能麵(Guadagnini R,Schatz G C,Walch S P.Global potential energy surface for the lowest 1A′,3A″,and 1A″states of HNO [J].J.Chem.Phys.,1995,10:774)上,我們運用coupled state or centrifugal sudden (CS)近似和close coupling or Coriolis coupled (CC)方法進行瞭量子動力學計算.通過比較兩種方法得到的總的反應幾率,我們髮現對于兩箇勢能麵上的標題反應,CS近似是失效的.我們還討論瞭用CS和CC方法得到的速率常數,併進行瞭結果比較.
대우O+NH반응,재3A″화1A″세능면(Guadagnini R,Schatz G C,Walch S P.Global potential energy surface for the lowest 1A′,3A″,and 1A″states of HNO [J].J.Chem.Phys.,1995,10:774)상,아문운용coupled state or centrifugal sudden (CS)근사화close coupling or Coriolis coupled (CC)방법진행료양자동역학계산.통과비교량충방법득도적총적반응궤솔,아문발현대우량개세능면상적표제반응,CS근사시실효적.아문환토론료용CS화CC방법득도적속솔상수,병진행료결과비교.
Using coupled state or centrifugal sudden (CS) approximation and close coupling or Coriolis coupled (CC) approach,we perform a quantum dynamical study of O+NH reaction on 3A″and 1A″surfaces given by Guadagnini,et al[Guadagnini R,Schatz G C,Walch S P.Global potential energy surface for the lowest 1A′,3A″,and 1A″states of HNO[J].J.Chem.Phys.,1995,10:774].Through comparison about the total reaction probabilities between the two methods,we conclude that CS approximation is ineffective for the title reaction on the two surfaces.CS and CC thermal rate constants (TRC) are also discussed together with the comparison between them.
