反应体系F+H2→HF+H的一个全域从头算势能面
반응체계F+H2→HF+H적일개전역종두산세능면
A Global ab initio Potential Energy Surface for F+H2→HF+H
  • 万方数据
    化学物理学报 화학물이학보
    CHINESE JOURNAL OF CHEMICAL PHYSICS
    2006年 2期 96-98 ,共3页

    许传秀%谢代前%张东辉

    허전수%사대전%장동휘

    势能面%多参考组态相互作用%旋轨耦合%FH2 勢能麵%多參攷組態相互作用%鏇軌耦閤%FH2
    세능면%다삼고조태상호작용%선궤우합%FH2
    Potential energy surface%Multi-reference configuration interaction%Spin-orbit coupling%FH2
    采用多参考组态相互作用方法和aug-cc-pV5z基组并虑及Davidson修正计算了反应体系F+H2→HF+H的约15,000个对称性唯一的构型点的势能值,并利用三次样条插值发展了该体系的三维全域势能面.在反应入口通道,还考虑了旋轨耦合效应.
    채용다삼고조태상호작용방법화aug-cc-pV5z기조병필급Davidson수정계산료반응체계F+H2→HF+H적약15,000개대칭성유일적구형점적세능치,병이용삼차양조삽치발전료해체계적삼유전역세능면.재반응입구통도,환고필료선궤우합효응.
    A global three dimensional potential energy surface for the F+H2→HF+H reaction has been developed by spline interpolation of about 15,000 symmetry-unique ab initio points, obtained from the multi-reference configuration interaction level with Davidson correction using the aug-cc-pV5Z basis set. In the entrance channel the spin-orbit coupling energy is also included.
    원문보기 원문다운로드 사이트로이동
저자의 최근 논문