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-Reference-Cited by-同舟云学术

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

Published:2014-10-21 Issue:15 Volume:141 Page:154303
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Isegawa Miho¹,Liu Fengyi¹,Maeda Satoshi²,Morokuma Keiji¹³

Affiliation:

1. Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano Nishihiraki-cho, Kyoto 606-8103, Japan

2. Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060-0810, Japan

3. Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA

Funder

Japan Society for the Promotion of Science (JSPS)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4897633

Reference35 articles.

1. Reactions of N(22D) with H2O and D2O; Identification of the Two Exit Channels, NH(ND) + OH(OD) and H(D) + HNO(DNO)

2. Ab initio variational transition‐state‐theory reaction‐rate calculations for the gas‐phase reaction H+HNO→H2+NO

3. Radical addition to HNO. Ab initio reaction path and variational transition state theory calculations for H+HNO→H2NO and H+HNO→HNOH

4. Theoretical characterization of the reaction NH2+O→products

5. Ab Initio Molecular Orbital Study of the N(2D) + H2O Reaction

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