Complete active space second order perturbation theory (CASPT2) study of N(2D) + H2O reaction paths on D1 and D0 potential energy surfaces: Direct and roaming pathways

Miho Isegawa, Fengyi Liu, Satoshi Maeda, Keiji Morokuma

研究成果: Contribution to journalArticle査読

3 被引用数 (Scopus)

抄録

We report reaction paths starting from N(2D) + H2O for doublet spin states, D0 and D1. The potential energy surfaces are explored in an automated fashion using the global reaction route mapping strategy. The critical points and reaction paths have been fully optimized at the complete active space second order perturbation theory level taking all valence electrons in the active space. In addition to direct dissociation pathways that would be dominant, three roaming processes, two roaming dissociation, and one roaming isomerization: (1) H2ON → H-O(H)N → H-HON → NO(2Π) + H2, (2) cis-HNOH → HNO-H → H-HNO → NO + H2, (3) H2NO → H-HNO → HNO-H → trans-HNOH, are confirmed on the D0 surface.

本文言語英語
論文番号154303
ジャーナルJournal of Chemical Physics
141
15
DOI
出版ステータス出版済み - 10 21 2014
外部発表はい

All Science Journal Classification (ASJC) codes

  • 物理学および天文学(全般)
  • 物理化学および理論化学

フィンガープリント

「Complete active space second order perturbation theory (CASPT2) study of N(<sup>2</sup>D) + H<sub>2</sub>O reaction paths on D<sub>1</sub> and D<sub>0</sub> potential energy surfaces: Direct and roaming pathways」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル