Influence of rotational excitation and collision energy on the stereo dynamics of the reaction: N(⁴S)+H₂(v= 0,j= 0, 2, 5, 10)→NH(X³Σ⁻) + H

Abstract

The N+H 2 reaction has attracted a great deal of attention from both the experimental and the theoretical community, and most of the attention has been paid to the first excited state N( 2 D) atoms in collisions with hydrogen molecules and the scalar properties of the reaction. In this paper, we study the stereo dynamical properties and calculate the reaction cross sections of the N( 4 S) + H 2 (v=0, j=0, 2, 5, 10) → NH(X 3 Σ − ) + H using the quasi-classical trajectory (QCT) method on an accurate NH 2 potential energy surface (PES) reported by Poveda and Varandas [

Functional Near Infrared-Emitting Cr3+/Pr3+ Co-Doped Zinc Gallogermanate Persistent Luminescent Nanoparticles with Superlong Afterglow for in Vivo Targeted Bioimaging

“…The most intense persistent luminescence was obtained for Zn 3 Ga 1.96 Ge 2 O 10 :Cr 0.01 Pr 0.03 . The role of Pr 3+ was probably to prolong the afterglow time through adjusting the trap density and depth because the trivalent lanthanide ions with abundant energy levels of 4f electron configurations can provide more efficient traps to improve the intensity and time of persistent luminescence. , Similar results were also observed by other scientists for CaMgSi 2 O 6 :Eu 2+ ,Mn 2+ ,Pr 3+ via controlling the electron trap depth with Pr 3+ , and Sr 2 SnO 4 :Sm 3+ ,Dy 3+ via increasing appropriate traps with Dy 3+ . , …”

“…12d,16 Similar results were also observed by other scientists for CaMgSi 2 O 6 :Eu 2+ ,Mn 2+ ,Pr 3+ via controlling the electron trap depth with Pr 3+ , and Sr 2 SnO 4 :Sm 3+ ,Dy 3+ via increasing appropriate traps with Dy 3+ . 12d, 17 The control of zinc content not only creates a suitable Zn 2+ deficiency in LPLNPs to enhance the persistent luminescence intensity, but also facilitates the persistent energy transfer between host emission and Cr 3+ (SI, Figure S4). The persistent luminescence intensity increased as the content of Zn (z) decreased from 3.0 to 2.94 but decreased with a further decrease of z to 2.93.…”

The effect of collision energy on the stereodynamics of the reaction H(2S) + NH (X3Σ−,v= 0,j= 0) → N(4S) + H2

“…Nitrogen-containing compounds play an important role in atmospheric chemistry, the combustion of nitrogen-containing fuels, and explosion processes, which include a series of elementary reactions. [1][2][3][4][5][6] The ground-state hydrogen abstraction reaction H( 2 S) + NH (X 3 ∑ − ) →N( 4 S) + H 2 is important among these elementary reactions. In recent decades, many experimental and theoretical studies have been devoted to this reaction.…”

“…In recent decades, many experimental and theoretical studies have been devoted to this reaction. Experimentally, Morley [7] measured a rate constant value of k = 1.02×10 13 cm 3 •mol −1 •s −1 for the title reaction over the temperature range 1790 K-2200 K. This value was further recommended by Baulch et al [8] in a temperature range of 1500 K-2500 K. In 1990, Koshi et al [9] and Davidson and Hanson [10] investigated the N( 4 S) + H 2 → H( 2 S) + NH reaction using the direct detection of N atoms by the atomic resonance absorption technique in a shock tube apparatus at high temperature, and measured the rate coefficient in a temperature range of 1950 K-2850 K. Adam et al [11] reported on the room-temperature rate constant k = (1.92 ± 0.5) × 10 13 cm 3 •mol −1 •s −1 for the title reaction using quasi-static laser-flash photolysis and laser-induced fluorescence technology. Theoretically, Xu et al [12] calculated the potential barrier and the heat of the reaction to be 1.68 kcal/mol and −28.95 kcal/mol at the MP-SAC4/6-311G** level of theory, respectively.…”

“…Theoretically, Xu et al [12] calculated the potential barrier and the heat of the reaction to be 1.68 kcal/mol and −28.95 kcal/mol at the MP-SAC4/6-311G** level of theory, respectively. Zhang and Truong [13] reported on the rate constants in a temperature range of 400 K-2500 K using microcanonical variational transition state theory (VTST), as well as the expression of the rate constant as k(T ) = 5.55 × 10 8 T 1.44 exp(−0.78 (kcal/mol)/RT) cm 3 •mol −1 •s −1 . In addition, the geometries of the transition state (TS) were presented by ab initio electronic structure calculations on the various levels of theory.…”