CAJ | 학술논문

依据LEPS,运用经典轨线来研究吸能反应Sr+HF(v=1,J=1～3)→SrF+H,△Ho=(27.652±6.688)kJ/mo1.对于HF(J＝1～3)的每个转动能级,计算结果表明,SrF产物的振动能级分布是统计分布;并且,当增加HF的转动内部状态时,SrF的振动布居在v=0最大,然后随着v的增加很快单调下降.计算结果与实验结果相符,并讨论了此反应的势能面.
의거LEPS,운용경전궤선래연구흡능반응Sr+HF(v=1,J=1～3)→SrF+H,△Ho=(27.652±6.688)kJ/mo1.대우HF(J＝1～3)적매개전동능급,계산결과표명,SrF산물적진동능급분포시통계분포;병차,당증가HF적전동내부상태시,SrF적진동포거재v=0최대,연후수착v적증가흔쾌단조하강.계산결과여실험결과상부,병토론료차반응적세능면.
Quasiclassical trajectory method (QCT) based on London - Polanyi - Sato (LEPS) potential energy surface has been used to investigate the effect of reagent rotational excitation on the endothermic reaction Sr + HF( v = 1, J = 1 - 3)→SrF + H, Ho = ( 26.752 + 6. 688) k J/mol. Internal state distributions of the product have been calculated. The results showed that for each initial HF rotational level ( J = 1 - 3), a nearly statistical distribution of product vibrational energy is obtained and the vibrational distribution peak at v= 0, decreasing monotonically thereafter, while increasing the initial rotational state of HF increases the population of the higher vibrational states of SrF product. The calculated results are in good agreement with experimental results. Implications of the results are discussed with regard to the potential energy surface to the reaction.