Global triplet potential energy surfaces for the N2(X(1)Σ) + O((3)P) → NO(X(2)Π) + N((4)S) reaction

The Journal of Chemical Physics
Wei LinDonald G Truhlar

Abstract

This work presents two global triplet potential energy surfaces (PESs) for the high-energy reaction N2(X(1)Σ) + O((3)P) → NO(X(2)Π) + N((4)S)-in particular, for the lowest energy (3)A' and (3)A″ PESs. In order to obtain the energies needed for fitting analytic surfaces, we carried out multireference configuration interaction (MRCI) calculations based on wave functions obtained from state-averaged complete active space self-consistent field calculations for 2280 geometries for the three lowest (3)A″ states and for 2298 geometries for the three lowest (3)A' states. The lowest-energy (3)A' and (3)A″ states at each of these geometries were then improved by applying the dynamically scaled external correlation (DSEC) method to all MRCI points, and the resulting DSEC energies were used for construction of the ground-state PES for each symmetry. The many-body component of the DSEC energies for the three-dimensional (3)A' and (3)A″ PESs was then least-squares fitted in terms of permutationally invariant polynomials in mixed exponential-Gaussian bond order variables. The global and local minima as well as the transition structures of both the (3)A' and the (3)A″ analytic PES were explored. In agreement with previous work, we find that th...Continue Reading

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Citations

Jan 17, 2016·The Journal of Chemical Physics·Zoltan VargaDonald G Truhlar
Jun 24, 2016·The Journal of Chemical Physics·Wei LinDonald G Truhlar
Jan 7, 2017·Physical Chemistry Chemical Physics : PCCP·Otoniel Denis-AlpizarMarkus Meuwly
Jul 25, 2017·The Journal of Physical Chemistry. a·F Esposito, I Armenise
Dec 20, 2017·Proceedings of the National Academy of Sciences of the United States of America·Narendra Singh, Thomas Schwartzentruber
Jun 15, 2020·The Journal of Chemical Physics·Narendra Singh, Thomas Schwartzentruber
Feb 24, 2017·The Journal of Chemical Physics·Han LuoAlina Alexeenko
Jun 15, 2020·The Journal of Chemical Physics·Narendra Singh, Thomas Schwartzentruber
Oct 23, 2017·The Journal of Chemical Physics·Zoltan VargaDonald G Truhlar
Mar 1, 2021·The Journal of Chemical Physics·Zoltan VargaDonald G Truhlar
Jun 23, 2021·Physical Chemistry Chemical Physics : PCCP·Qizhen HongFernando Pirani
Jun 10, 2020·The Journal of Physical Chemistry. a·Debasish KonerMarkus Meuwly
Nov 18, 2021·Physical Chemistry Chemical Physics : PCCP·Zoltan Varga, Donald G Truhlar
Jul 28, 2021··Alessandro MunafòMaitreyee Sharma Priyadarshini
Jan 5, 2020··Narendra SinghThomas E. Schwartzentruber
Jun 2, 2017··Ross S. ChaudhryThomas E. Schwartzentruber
Aug 6, 2019··Sharanya SubramaniamKelly A. Stephani

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