An improved potential energy surface for the C + NO reaction

Literature Information

Publication Date 2000-02-03
DOI 10.1039/A908183F
Impact Factor 3.676
Authors

Stefan Andersson, Nikola Marković, Gunnar Nyman


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Abstract

A new potential energy surface for the reaction between C(3P) and NO(X2Π) is presented. The surface is based on 998 ab initio energy points, of which 578 are new points calculated in this work. Complete active space second-order perturbation theory has been employed using a (14s9p4d3f)/[4s3p2d1f] contracted ANO basis. An analytic fit of the 2A″ surface is presented with special attention paid to the long-range part of the potential. This surface improves a previously published surface (Simonson et al., Chem. Phys., 1995, 200, 141), which was based on more limited ab initio data. In particular the long-range part of the potential and non-linear geometries have been improved, including the description of several stationary points. Thermal rate coefficients for formation of CN(X2Σ + ) + O(3P) and CO(X1Σ + ) + N(2D) in the temperature range from 200 K to 4500 K have been obtained using quasiclassical trajectory calculations. While the total rate constant agrees better with experiment for the new surface, the branching ratio appears to agree better on the old surface, which is discussed.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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