Cover Image

Theoretical study of the excitation function in the CN + C2H6 hydrogen transfer reaction. Effect of vibrational excitation

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Espinosa-Garcia, Joaquin, Rangel, Cipriano, Corchado, Jose C.
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Kinetic study of the CN + C2H6 hydrogen abstraction reaction based on an analytical potential energy surface
by: Espinosa-Garcia, Joaquin, et al.
Published: (2023)

Role of the Vibrational and Translational Energies in the CN( v )+C 2 H 6 ( ν 1 , ν 2 , ν 5 and ν 9 ) Reactions. A Theoretical QCT Study
by: Joaquin Espinosa‐Garcia, et al.
Published: (2024)

Theoretical Kinetics Study of the OH + CH3SH Reaction Based on an Analytical Full‐Dimensional Potential Energy Surface
by: Joaquin Espinosa‐Garcia, et al.
Published: (2025)

Exploring the impact of vibrational cavity coupling strength on ultrafast CN + $c$-C$_6$H$_{12}$ reaction dynamics
by: Chen, Liying, et al.
Published: (2023)

Linear and nonlinear vibrational excitation driven by molecular polaritons
by: Ying, Wenxiang, et al.
Published: (2026)

Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations
by: Bogo, Nicola, et al.
Published: (2024)

Precision Franck-Condon spectroscopy from highly-excited vibrational states
by: Pannir-Sivajothi, Sindhana, et al.
Published: (2024)

Decoherence and vibrational energy relaxation of the electronically excited PtPOP complex in solution
by: Birgisson, Benedikt O, et al.
Published: (2025)

Selective excitation of molecular vibrations via a two-mode cavity Raman scheme
by: Borges, Lucas, et al.
Published: (2025)

Orbital-optimized versus time-dependent density functional calculations of intramolecular charge transfer excited states
by: Selenius, Elli, et al.
Published: (2023)

Theoretical study on the core-excited states of the allyl using CVS-icMRCISD method
by: Song, Qi, et al.
Published: (2024)

An improved guess for the variational calculation of charge-transfer excitations in large systems
by: Bogo, Nicola, et al.
Published: (2025)

Theoretical study on excited states of ICl+ molecular ion considering spin-orbit coupling
by: Li, Rui, et al.
Published: (2025)

Rovibrational (de-)excitation of H$_{2}$ by He revisited
by: Jóźwiak, Hubert, et al.
Published: (2023)

State-specific density functionals for excited states from ensembles
by: Gould, Tim, et al.
Published: (2024)

An excitation matched local correlation approach to excited state specific perturbation theory
by: Clune, Rachel, et al.
Published: (2025)

Rotational excitation of molecules in the regime of strong ro-vibrational coupling: Comparison between an optical centrifuge and a transform-limited pulse
by: García-Garrido, J. M., et al.
Published: (2025)

Direct unconstrained optimization of excited states in density functional theory
by: Pham, Hanh D. M., et al.
Published: (2025)

Optimizing excited states in quantum Monte Carlo: A reassessment of double excitations
by: Shepard, Stuart, et al.
Published: (2025)

First close-coupling study of the excitation of a large cyclic molecule: collision of c-C5H6 with He
by: Demes, Sándor, et al.
Published: (2024)

Accessing the performance of CC2 for excited state dynamics: a benchmark study with pyrazine
by: Bi, Rui-Hao, et al.
Published: (2026)

Charged excitations made neutral: N-centered ensemble density functional theory of Fukui functions
by: Dupuy, Lucien, et al.
Published: (2026)

Accurate core-excited states via inclusion of core triple excitations in similarity-transformed EOM theory
by: Simons, Megan, et al.
Published: (2022)

Self-consistent approach to the dynamics of excitation energy transfer in multichromophoric systems
by: Janković, Veljko, et al.
Published: (2024)

Theoretical insights into the role of lattice fluctuations on the excited behavior of lead halide perovskites
by: Park, Yoonjae, et al.
Published: (2024)

Local density approximation for excited states
by: Gould, Tim, et al.
Published: (2023)

Exact static linear response of excited states from ensemble density functional theory
by: Dupuy, Lucien, et al.
Published: (2025)

Effect of the isotropic collisions with neutral hydrogen on the polarization of the CN solar molecule
by: Qutub, S., et al.
Published: (2019)

Optimal transport distances to characterise electronic excitations
by: Lieberherr, Annina Z., et al.
Published: (2023)

Generalized nonorthogonal matrix elements for arbitrary excitations
by: Burton, Hugh G. A.
Published: (2022)

Ensemble density functional theory of excited states: Exact N-centered formalism and practical opportunities
by: Dupuy, Lucien, et al.
Published: (2026)

Ground and excited potential energy surfaces for CaF+Ca interactions and isotope exchange reactions
by: Sardar, Dibyendu, et al.
Published: (2025)

Rotational spectroscopy of the thioformaldehyde isotopologues H$_2$CS and H$_2$C$^{34}$S in four interacting excited vibrational states and an account on the rotational spectrum of thioketene, H$_2$CCS
by: Müller, Holger S. P., et al.
Published: (2023)

Unimolecular processes in diatomic carbon anions at high rotational excitation
by: Schmidt, Viviane C., et al.
Published: (2024)

Ensemble density functional theory of ground and excited energy levels
by: Fromager, Emmanuel
Published: (2024)

Chiral polaritonics: cavity-mediated enantioselective excitation condensation
by: Riso, Rosario R., et al.
Published: (2024)

Optimizing EPR pulses for broadband excitation and refocusing
by: Lowe, Eric R., et al.
Published: (2024)

Ab-initio simulation of excited-state potential energy surfaces with transferable deep quantum Monte Carlo
by: Schätzle, Zeno, et al.
Published: (2025)

Attaining high accuracy for charge-transfer excitations in non-covalent complexes at second-order perturbation cost: the importance of state-specific self-consistency
by: Tran, Nhan Tri, et al.
Published: (2024)

Rotational excitation of asymmetric-top molecular ions by electron impact: application to H$_2$O$^+$, HDO$^+$, and D$_2$O$^+$
by: Forer, Joshua
Published: (2026)