摘要
采用多参考组态相互作用(MRCI)方法对H-+H2体系进行了构型优化及8116个构型能量点的扫描,运用多体展开法对能量进行了解析拟合得到了该体系的从头算势能面,拟合得到的均方根误差为0.27kcal/mol.基于新势能面,采用准经典轨线方法计算了D-+H2和H-+D2两个反应碰撞能在0~2.4eV范围内的积分反应截面,并且对计算结果与实验结果进行了比较.
Using multi-reference configuration interaction （MRCI） method,the configuration optimization and potential energy surface scan for the H^- ＋ H2 system are performed.The many-body expansion method has been used to fit a set of 8116 ab initio points.The new potential energy surface has a root-mean-square （rms） error of 0.27 kcal/mol.The total integral reaction cross-sections for D^-＋H2 and H^-＋D2 have been calculated as functions of the collision energy in the range of 0–2.4 eV by means of the quasi-classical trajectory calculation （QCT）,and the comparisons between QCT results and experimental measurements have also been carried out.
出处
《中国科学：物理学、力学、天文学》
CSCD
北大核心
2010年第7期886-890,共5页
Scientia Sinica Physica,Mechanica & Astronomica
基金
国家自然科学基金(批准号:10504017
10874104)
教育部科学技术研究重点基金(编号:206093)
山东省自然科学基金(编号:Z2007A05)
山东省优秀中青年科学家科研奖励基金(编号:2008BS01013)资助项目
关键词
从头算势能面
准经典轨线
积分反应截面
Ab initio potential energy surface
quasi-classical trajectory
integral reaction cross-section
