无线互联科技
無線互聯科技
무선호련과기
WUXIAN HULIAN KEJI
2013年
11期
127-130
,共4页
He-AlH%碰撞%散射截面%分波截面
He-AlH%踫撞%散射截麵%分波截麵
He-AlH%팽당%산사절면%분파절면
He-AlH%collision%scattering cross section%partial cross section
用量子化学从头计算的单双迭代，包含非迭代三重激发微扰的耦合簇CCSD(T)方法和相关一致基组aug-cc-pV5Z，并采用了3s3p2d1f1g基集的高斯键函数，计算了He-AlH复合物体系的相互作用势，构造了刚性转动模型的函数形式。然后用密耦方法计算了He原子低能入射时与基态AlH分子碰撞的分波截面。计算结果表明：总分波截面呈有规律的散射振荡是由强排斥势产生的，在较强的排斥作用区域，才能产生最大的转动激发。。
用量子化學從頭計算的單雙迭代，包含非迭代三重激髮微擾的耦閤簇CCSD(T)方法和相關一緻基組aug-cc-pV5Z，併採用瞭3s3p2d1f1g基集的高斯鍵函數，計算瞭He-AlH複閤物體繫的相互作用勢，構造瞭剛性轉動模型的函數形式。然後用密耦方法計算瞭He原子低能入射時與基態AlH分子踫撞的分波截麵。計算結果錶明：總分波截麵呈有規律的散射振盪是由彊排斥勢產生的，在較彊的排斥作用區域，纔能產生最大的轉動激髮。。
용양자화학종두계산적단쌍질대，포함비질대삼중격발미우적우합족CCSD(T)방법화상관일치기조aug-cc-pV5Z，병채용료3s3p2d1f1g기집적고사건함수，계산료He-AlH복합물체계적상호작용세，구조료강성전동모형적함수형식。연후용밀우방법계산료He원자저능입사시여기태AlH분자팽당적분파절면。계산결과표명：총분파절면정유규률적산사진탕시유강배척세산생적，재교강적배척작용구역，재능산생최대적전동격발。。
The intermolecular potential energy surface for He-AlH complex has been calculated by calculation method of ab initio-single and double iteration in quantum chemistry and CCSD(T) approach which is non-iterative and has three excited perturbation with a large basis set containing the correlation-consistent basis set aug-cc-pV5Z and the bond function set 3s3p2d1f1g. Thus the function of rigid rotation model has been constructed. The integral cross section for collsion between the ground state of AlH molecules and helium atoms in low-energy incidence has been calculated with close-coupling method. Total partial cross section presenting a regular scattering vibration is due to the strong repulsive potential. The greatest rotational excitation is produced when the model is placed in a strong repulsive interaction area.
