Zobrazeno 1 - 10
of 26
pro vyhledávání: '"Veliz, Juan Carlos San Vicente"'
The atom-exchange and atomization dissociation dynamics for the N($^4$S) + N$_2(^1 \Sigma_{\rm g}^+)$ reaction is studied using a reproducing kernel Hilbert space (RKHS)-based, global potential energy surface (PES) at the MRCI-F12/aug-cc-pVTZ-F12 lev
Externí odkaz:
http://arxiv.org/abs/2404.18877
The reaction N(4S) + NO -> O(3P) + N2 plays a pivotal role in the conversion of atomic to molecular nitrogen in dense interstellar clouds and in the atmosphere. Here we report a joint experimental and computational investigation of the N + NO reactio
Externí odkaz:
http://arxiv.org/abs/2305.05305
Publikováno v:
J. Phys. Chem. A 126, 7971 (2022)
The prediction of product translational, vibrational, and rotational energy distributions for arbitrary initial conditions for reactive atom+diatom collisions is of considerable practical interest in atmospheric re-entry. Due to the large number of a
Externí odkaz:
http://arxiv.org/abs/2209.00379
Autor:
Goswami, Sugata, Veliz, Juan Carlos San Vicente, Upadhyay, Meenu, Bemish, Raymond J., Meuwly, Markus
The dynamics of the C($^{3}$P) + O$_{2}$($^3\Sigma_{g}^{-}$) $\rightarrow$ CO($^{1}\Sigma^{+}$)+ O($^{1}$D) reaction on its electronic ground state is investigated by using time-dependent wave packet propagation (TDWP) and quasi-classical trajectory
Externí odkaz:
http://arxiv.org/abs/2206.10958
Autor:
Patra, Sarbani, Veliz, Juan Carlos San Vicente, Koner, Debasish, Bieske, Evan J., Meuwly, Markus
The photodissociation dynamics of N$_3^+$ excited from its $^3 \Sigma_{\rm g}^{-}$ ground to the first excited singlet and triplet states is investigated. Three dimensional potential energy surfaces for the $^1$A$'$, $^1$A$''$, and $^3$A$'$ electroni
Externí odkaz:
http://arxiv.org/abs/2201.04321
Autor:
Arnold, Julian, Veliz, Juan Carlos San Vicente, Koner, Debasish, Singh, Narendra, Bemish, Raymond J., Meuwly, Markus
Publikováno v:
J. Chem. Phys. 156, 034301 (2022)
A machine learned (ML) model for predicting product state distributions from specific initial states (state-to-distribution or STD) for reactive atom-diatom collisions is presented and quantitatively tested for the N($^4$S)+O$_{2}$(X$^3 \Sigma_{\rm g
Externí odkaz:
http://arxiv.org/abs/2111.03563
Autor:
Veliz, Juan Carlos San Vicente, Koner, Debasish, Schwilk, Max, Bemish, Raymond J., Meuwly, Markus
Thermal rates for the C($^3$P) + O$_2$($^3 \Sigma_g^-$) $\leftrightarrow$ CO($^1 \Sigma^+$)+ O($^1$D)/O($^3$P) reaction are investigated over a wide temperature range based on quasi classical trajectory (QCT) simulations on 3-dimensional, reactive po
Externí odkaz:
http://arxiv.org/abs/2103.06521
Publikováno v:
Phys. Chem. Chem. Phys., 2020, 22, 18488-8498
Accurate potential energy surfaces (PESs) have been determined for the $^3$A$'$ and $^3$A$''$ states of N$_2$O using electronic structure calculations at the multireference configuration interaction level with Davidson correction (MRCI+Q) and the aug
Externí odkaz:
http://arxiv.org/abs/2002.02310
Autor:
Veliz, Juan Carlos San Vicente, Koner, Debasish, Schwilk, Max, Bemish, Raymond J., Meuwly, Markus
Publikováno v:
Phys. Chem. Chem. Phys., 2020, 22, 3927-3939
The kinetics and vibrational relaxation of the ${\rm N}(^4S) +{\rm O}_2(X^3\Sigma^-_g) \leftrightarrow {\rm O}(^3P) + {\rm NO}(X^2\Pi)$ reaction is investigated over a wide temperature range based on quasiclassical trajectory simulations on 3-dimensi
Externí odkaz:
http://arxiv.org/abs/1911.04792
Publikováno v:
Phys. Chem. Chem. Phys., 2019, 21, 24976-24983
A new analytical potential energy surface (PES) has been constructed for H$_2^+$-He using a reproducing kernel Hilbert space (RKHS) representation from an extensive number of $ab initio$ energies computed at the multi-reference and full configuration
Externí odkaz:
http://arxiv.org/abs/1909.10984