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

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number154303
JournalJournal of Chemical Physics
Volume141
Issue number15
DOIs
Publication statusPublished - Oct 21 2014

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Potential energy surfaces
perturbation theory
potential energy
Isomerization
dissociation
isomerization
Electrons
critical point
routes
valence
electrons

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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. / Isegawa, Miho; Liu, Fengyi; Maeda, Satoshi; Morokuma, Keiji.

In: Journal of Chemical Physics, Vol. 141, No. 15, 154303, 21.10.2014.

Research output: Contribution to journalArticle

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abstract = "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.",
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