Global Potential Energy Surfaces by Compressed-State Multistate Pair-Density Functional Theory: The Lowest Doublet States Responsible for the N(4Su) + C2(a 3Πu) → CN(X 2Σ+) + C(3Pg) Reaction-Reference-Cited by-同舟云学术

Global Potential Energy Surfaces by Compressed-State Multistate Pair-Density Functional Theory: The Lowest Doublet States Responsible for the N(⁴S_u) + C₂(a ³Π_u) → CN(X ²Σ⁺) + C(³P_g) Reaction

Published:2022-11-16 Issue:12 Volume:18 Page:7121-7131
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Zuo Junxiang¹^ORCID,Zhang Dayou²^ORCID,Truhlar Donald G.²^ORCID,Guo Hua¹^ORCID

Affiliation:

1. Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, United States

2. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States

Funder

Basic Energy Sciences

National Aeronautics and Space Administration

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00936

Reference61 articles.

1. Potential Energy Surfaces and Dynamics Calculations

2. The analytical representation of electronic potential-energy surfaces

3. High-fidelity first principles nonadiabaticity: diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics

4. Reaction Dynamics of Methane with F, O, Cl, and Br on ab Initio Potential Energy Surfaces

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