Ab initio calculations of autoionizing states using block diagonalization: Collinear diabatic states for dissociative recombination of electrons with

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• 作者：D.O. Kashinski^a ; ¹ ; ^{dkashinski@gmail.com} ; D. Talbi^b ; ^{dahbia.talbi@univ-montp2.fr} ; A.P. Hickman^a ; ^{aph2@lehigh.edu}
• 刊名：Chemical Physics Letters
• 出版年：2012
• 期刊代码：7_00092614
• 类别：ph
• 出版时间：9 March, 2012
• 卷：529
• 期：Complete
• 页码：10-15
• 文件大小：516 K

摘要

Dissociating autoionizing states for dissociative recombination of electrons with have been calculated using block diagonalization. Multi-reference CI calculations for collinear and were performed to assess the branching ratio to the product channels. The effects of the strong Rydberg-valence mixing in the excited states were disentangled from the changes in the molecular orbitals arising solely from N₂ bond stretching and breaking. The results suggest that should be favored over , because of the absence of a favorable dissociating state for the N₂ bond breaking.