4.6 Article

Global and Full-Dimensional Potential Energy Surfaces of the N2+O2 Reaction for Hyperthermal Collisions

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

ManyHF: A pragmatic automated method of finding lower-energy Hartree-Fock solutions for potential energy surface development

Tibor Gyori et al.

Summary: Developing global, high-dimensional potential energy surfaces (PESs) is a formidable task, as it involves challenges in PES fitting, fitting set generation, and the choice of an electronic structure method. We conducted a study on reactant regions where self-consistent field (SCF) procedures often fail to converge to the lowest-energy solution, resulting in unstable post-HF energies and regions with no energy. To overcome this obstacle in PES development, we introduced a pragmatic method for finding better HF solutions and demonstrated its potential in extending the applicability of single-reference methods.

JOURNAL OF CHEMICAL PHYSICS (2022)

Article Chemistry, Physical

Investigation of Product Formation in the O(1D, 3P) + N2O Reactions: Comparison of Experimental and Theoretical Kinetics

Tien V. Pham et al.

Summary: The spin-forbidden and spin-allowed reactions of the O(D-1, P-3) + N2O system were studied. The calculated rate constants for various reactions showed good agreement with experimental data and literature results.

JOURNAL OF PHYSICAL CHEMISTRY A (2022)

Article Chemistry, Physical

Permutation-Invariant-Polynomial Neural-Network-Based Δ-Machine Learning Approach: A Case for the HO2 Self-Reaction and Its Dynamics Study

Yang Liu et al.

Summary: D-machine learning is a highly efficient method that improves the fit of potential energy surfaces using a small number of high-level energies. This study proposes a neural-network based approach to efficiently construct accurate potential energy surfaces for complex reactions.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

Article Chemistry, Physical

Permutation-Invariant-Polynomial Neural-Network-Based Delta-Machine Learning Approach: A Case for the HO2 Self-Reaction and Its Dynamics Study

Yang Liu et al.

Summary: The study introduces a neural network-based Delta-machine learning approach for efficiently constructing full-dimensional accurate potential energy surfaces of complex reactions. The flexibility of the neural network is utilized to efficiently sample points from the low-level data set and successfully elevate the newly fitted potential energy surface to a high-quality level.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

Article Chemistry, Physical

The Molpro quantum chemistry package

Hans-Joachim Werner et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Many-Body Permutationally Invariant Polynomial Neural Network Potential Energy Surface for N4

Jun Li et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

Collisional O2 + N2 State-Selected Cross Sections for Open Science Cloud Reuse

E. Garcia et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2020)

Article Chemistry, Physical

High-Fidelity Potential Energy Surfaces for Gas-Phase and Gas- Surface Scattering Processes from Machine Learning

Bin Jiang et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

Article Chemistry, Physical

Anomalous kinetics of the reaction between OH and HO2 on an accurate triplet state potential energy surface

Yang Liu et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

Article Chemistry, Physical

Collision induced dissociation cross-section for high energy N2-O2 collisions

Tapan K. Mankodi et al.

CHEMICAL PHYSICS LETTERS (2018)

Article Chemistry, Physical

Vibrational energy transfer and dissociation in O2-N2 collisions at hyperthermal temperatures

Daniil A. Andrienko et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

The role of the long-range tail of the potential in O2 + N2 collisional inelastic vibrational energy transfers

Ernesto Garcia et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

Article Chemistry, Physical

Efficiency of Collisional O2 + N2 Vibrational Energy Exchange

E. Garcia et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2016)

Article Chemistry, Physical

Potential energy surface of triplet N2O2

Zoltan Varga et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Enhanced Flexibility of the O2 + N2 Interaction and Its Effect on Collisional Vibrational Energy Exchange

E. Garcia et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2016)

Article Chemistry, Physical

Global ab initio ground-state potential energy surface of N4

Yuliya Paukku et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Permutation invariant polynomial neural network approach to fitting potential energy surfaces

Bin Jiang et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Accurate ab-Initio-Based Single-Sheeted DMBE Potential-Energy Surface for Ground-State N2O

Jing Li et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2012)

Article Chemistry, Physical

A theoretical study of the reaction of N(4S) with nitrogen dioxide on the N2O2 potential energy surface

Ming-Hui Zuo et al.

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A (2012)

Review Chemistry, Multidisciplinary

Molpro: a general-purpose quantum chemistry program package

Hans-Joachim Werner et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Article Chemistry, Physical

Simplified CCSD(T)-F12 methods: Theory and benchmarks

Gerald Knizia et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Efficient Diffuse Basis Sets: cc-pVxZ plus and maug-cc-pVxZ

Ewa Papajak et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Chemistry, Physical

A simple and efficient CCSD(T)-F12 approximation

Thomas B. Adler et al.

JOURNAL OF CHEMICAL PHYSICS (2007)