物理学报
物理學報
물이학보
2013年
6期
109-114
,共6页
徐梅%王晓璐%令狐荣锋?%杨向东
徐梅%王曉璐%令狐榮鋒?%楊嚮東
서매%왕효로%령호영봉?%양향동
He-HF%碰撞%相互作用势%密耦近似
He-HF%踫撞%相互作用勢%密耦近似
He-HF%팽당%상호작용세%밀우근사
He-HF%collision%interactional potential%close-coupling method
采用单双取代并加入三重激发项校正的二次组态相互作用QCISD(T)方法,以及aug-cc-pVTZ基组对Ne-HF分子间相互作用势进行了计算,并考虑了Boys和Bernardi提出的均衡法,在计算的基础上消除基组重叠误差.计算得到了11个方向的Ne-HF碰撞系统的相互作用势能点数据,使用Huxley势函数对数据点进行非线性最小二乘法拟合,计算了各向异性势的径向系数V0, V1, V2, V3等,其函数形式能够很好地描述Ne原子与HF分子碰撞系统的势能面;采用密耦近似计算得到了Ne原子与HF分子碰撞系统不同能量下的总截面、弹性分波截面和非弹性分波截面.
採用單雙取代併加入三重激髮項校正的二次組態相互作用QCISD(T)方法,以及aug-cc-pVTZ基組對Ne-HF分子間相互作用勢進行瞭計算,併攷慮瞭Boys和Bernardi提齣的均衡法,在計算的基礎上消除基組重疊誤差.計算得到瞭11箇方嚮的Ne-HF踫撞繫統的相互作用勢能點數據,使用Huxley勢函數對數據點進行非線性最小二乘法擬閤,計算瞭各嚮異性勢的徑嚮繫數V0, V1, V2, V3等,其函數形式能夠很好地描述Ne原子與HF分子踫撞繫統的勢能麵;採用密耦近似計算得到瞭Ne原子與HF分子踫撞繫統不同能量下的總截麵、彈性分波截麵和非彈性分波截麵.
채용단쌍취대병가입삼중격발항교정적이차조태상호작용QCISD(T)방법,이급aug-cc-pVTZ기조대Ne-HF분자간상호작용세진행료계산,병고필료Boys화Bernardi제출적균형법,재계산적기출상소제기조중첩오차.계산득도료11개방향적Ne-HF팽당계통적상호작용세능점수거,사용Huxley세함수대수거점진행비선성최소이승법의합,계산료각향이성세적경향계수V0, V1, V2, V3등,기함수형식능구흔호지묘술Ne원자여HF분자팽당계통적세능면;채용밀우근사계산득도료Ne원자여HF분자팽당계통불동능량하적총절면、탄성분파절면화비탄성분파절면.
@@@@In this paper, the QCISD(T) method and aug-cc-pVTZ basic set are used to calculate the interactional potential of Ne atom and halogen hydride molecule HF, in which Boys and Bernardi’s full counterpoise method is employed to eliminate the basis set superposition error. After obtaining the interactional potential energy data in eleven directions for He-HF, the symmetric potential V0 and the anisotropic potentials V1, V2, V3, etc. of the system are derived, by using Huxley function fitting, so as to describe well the He-HF potential energy surface. Finally, the close-coupling method is used to calculate the total collision excitation cross section, elastic partial wave cross section and inelastic elastic partial wave cross section.
