Reactive resonances in the N+N2 exchange reaction

Wang, Dunyou; Huo, Winifred M.; Dateo, Christopher E.; Schwenke, David W.; Stallcop, James R.

doi:10.1016/j.cplett.2003.08.042

Cited by 22 publications

(25 citation statements)

References 17 publications

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“…Although quantum calculations are important for picking reactive resonances in the N( 4 S)+N 2 exchange reaction, 18,19 we have shown 22 that quasiclassical trajectories are all that is required for predicting more averaged quantities such as rate constants, in this case mostly due to the large atomic masses involved. Thus, the same approach will be followed here.…”

Section: Quasiclassical Study Of N+n 2 Atom-exchange Reactionmentioning

confidence: 89%

“…Such a well has been shown to be responsible for a rich reactive resonance structure that is observed in quantal studies of the exchange reaction. 18,19 The DMBE PES for N 3 ( 4 A ) (Ref. 17) in Fig.…”

Section: The 4 a And 2 A Statesmentioning

confidence: 99%

“…14 PESs have been constructed for this purpose by various groups, [14][15][16][17] and used for calculating rate constants both for reactive and non-reactive collisions. [18][19][20][21][22] The importance of nitrogen atoms in electronically excited states on such extreme conditions has been emphasized in Ref. 23, but has so far been overlooked in the previous theoretical studies.…”

Section: Introductionmentioning

confidence: 99%

“…23, but has so far been overlooked in the previous theoretical studies. 16,[18][19][20][21] Indeed, excited nitrogen is abundant in the ionosphere 24 even under ordinary conditions, and its collision with N 2 is believed to be the source of N 3 in solid nitrogen under intense radiation fields, [25][26][27][28][29][30][31][32] which is impora) Author to whom correspondence should be addressed. Electronic mail: varandas@qtvs1.qui.uc.pt.…”

Section: Introductionmentioning

confidence: 99%

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N(4S /2D)+N2: Accurate ab initio-based DMBE potential energy surfaces and surface-hopping dynamics

Galvão

Caridade

Varandas

2012

The Journal of Chemical Physics

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This work gives a full account of the N((4)S∕(2)D)+N(2)((1)Σ(g)(+)) interactions via accurate electronic structure calculations and study of the involved exchange reactions. A 2 × 2 diabatic representation of the potential energy surface is suggested for N(3)((2)A(')), which, combined with the two previously reported adiabatic forms for (2)A(") and another for (4)A("), completes the set of five global potentials required to study the title collisional processes. The trajectory results provide the first N((2)D)+N(2) rate constants, and allow a comparison with the ones for N((4)S)+N(2). Nonadiabatic effects are estimated by surface hopping, and the geometrical phase effect assessed by following the trajectories that encircle the crossing seam.

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Section: Quasiclassical Study Of N+n 2 Atom-exchange Reactionmentioning

confidence: 89%

Section: The 4 a And 2 A Statesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

N(4S /2D)+N2: Accurate ab initio-based DMBE potential energy surfaces and surface-hopping dynamics

Galvão

Caridade

Varandas

2012

The Journal of Chemical Physics

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“…31 They carried out time-dependent quantum dynamics study on this surface to compute the reaction probability and study the rich resonance structure. 32,33 Babikov et al 34 constructed the ground doublet electronic state surface of N 3 by a three-dimensional spline fit using adiabatically adjusted principal-axes hyperspherical coordinates and predicted the vibrational spectra of the pure nitrogen ring. 35 However that work was confined around the cyclic N 3 region ͑ЄNNN= 60°͒.…”

Section: Introductionmentioning

confidence: 99%

Analytical potential energy surfaces for N3 low-lying doublet states

Wang

Kerkines

Morokuma

et al. 2009

The Journal of Chemical Physics

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Adiabatic potential energy surfaces (PESs) for five low lying doublet states (three (2)A(') states and two (2)A(") states) of N(3) are constructed based on 1504 single point calculations at the MRCISD(Q) level using aug-cc-pVTZ basis set. A new strategy is adopted to obtain the final PESs by combining global fits of individual adiabatic PESs and local simultaneous fits of two adiabatic PESs in several conical intersection regions with switching functions. These global fits employ basis functions that satisfy permutational invariance with respect to like nuclei and have rms errors around 2-3 kcal/mol. The special local two-state fits are performed at the cyclic, bent, and linear N(3) conical intersection regions to take account of intrinsic square root behavior of the potentials and to improve the quality of fitting. Stationary points as well as minima on the concial intersections and seams of crossing are located on these PESs and compared with ab initio results. The agreement is satisfactory in most cases. In addition to the construction of adiabatic PESs, diabatization is performed for the 1 (2)A(') and 2 (2)A(') states around their conical intersection at the N(3) bent region. These two diabatic PESs and the diabatic coupling potential have been constructed and reported.

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Feshbach resonances in D + HD(v = 1, j = 0) reaction at low collision energies

et al. 2021

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Feshbach resonances in D + HD(v = 1, j = 0) reaction are studied by using the time‐independent quantum method. The integral cross section (ICS) results present three Feshbach resonance peaks, which are different from H + HD(v = 1, j = 0) reaction dominated by only one peak. These resonances are attributed to coupling with adiabatic effective potentials of D + HD(v = 1, j = 1) reaction, and the most obvious peak is contributed by J = 1 at 83.16 cm−1 collision energy. For J = 0 and 2, the resonances are related with the same L partial wave and present a double‐peak structure in total ICS. The characteristics of product angular distribution show that the resonance of J = 1 is long‐lived, while the lifetimes are relatively shorter for the resonance of J = 0 and 2.

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Reactive resonances in the N+N2 exchange reaction

Cited by 22 publications

References 17 publications

N(4S /2D)+N2: Accurate ab initio-based DMBE potential energy surfaces and surface-hopping dynamics

N(4S /2D)+N2: Accurate ab initio-based DMBE potential energy surfaces and surface-hopping dynamics

Analytical potential energy surfaces for N3 low-lying doublet states

Feshbach resonances in D + HD(v = 1, j = 0) reaction at low collision energies

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