Accurate global potential energy surface for the H + OH+ collision

Gannouni, Mohamed Achref; Jaı̈dane, N.; Halvick, Philippe; Stoecklin, Thierry; Hochlaf, M.

doi:10.1063/1.4872329

Cited by 7 publications

(11 citation statements)

References 68 publications

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“…This review can also be taken as an example of the extent of problems that one has to face for an accurate description of the PES and DMS of small molecules by electronic structure methodology. The theoretical description by means of single and multireference methods of the ground and excited states of triatomic molecules, including PES, DMS, and rotation–vibration spectrum can be found in the following recent calculations and references therein. ,− …”

Section: Applications Of Multireference Methods To Molecular Excited ...mentioning

confidence: 99%

Multireference Approaches for Excited States of Molecules

et al. 2018

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Understanding the properties of electronically excited states is a challenging task that becomes increasingly important for numerous applications in chemistry, molecular physics, molecular biology, and materials science. A substantial impact is exerted by the fascinating progress in time-resolved spectroscopy, which leads to a strongly growing demand for theoretical methods to describe the characteristic features of excited states accurately. Whereas for electronic ground state problems of stable molecules the quantum chemical methodology is now so well developed that informed nonexperts can use it efficiently, the situation is entirely different concerning the investigation of excited states. This review is devoted to a specific class of approaches, usually denoted as multireference (MR) methods, the generality of which is needed for solving many spectroscopic or photodynamical problems. However, the understanding and proper application of these MR methods is often found to be difficult due to their complexity and their computational cost. The purpose of this review is to provide an overview of the most important facts about the different theoretical approaches available and to present by means of a collection of characteristic examples useful information, which can guide the reader in performing their own applications.

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Section: Applications Of Multireference Methods To Molecular Excited ...mentioning

confidence: 99%

Multireference Approaches for Excited States of Molecules

et al. 2018

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“…) system is related to other interesting ionic systems as, e.g., the X( 1 S) + H 2 + -XH + + H (X = He, Ne, Ar) and O + ( 4 S) + H 2 -OH + + H reactions. 5,6 The dynamics of the collisions (1.1) and (1.2) was investigated in an old experimental work reported by McClure et al 7 for the deuterated variant D 2 + , and in some very recent theoretical contributions by Paniagua et al, 8 Martı ´nez et al, 9 and Gannouni et al 10 We plot schematically in Fig. 1 the relevant electronic correlation diagram, simplifying those of ref.…”

Section: Introductionmentioning

confidence: 96%

Born–Oppenheimer and Renner–Teller coupled-channel quantum reaction dynamics of O(³P) + H₂⁺(X²Σ_g⁺) collisions

Gamallo

Defazio

González

et al. 2015

Phys. Chem. Chem. Phys.

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We present Born-Oppenheimer (BO) and Renner-Teller (RT) time dependent quantum dynamics studies of the reactions O((3)P) + H2(+)(X(2)Σg(+)) → OH(+)(X(3)Σ(-)) + H((2)S) and OH(X(2)Π) + H(+). We consider the OH2(+) X[combining tilde](2)A'' and Ã(2)A' electronic states that correlate with a linear (2)Π species. The electronic angular momenta operators L[combining circumflex] and L[combining circumflex](2) are considered in nonadiabatic coupled-channel calculations, where the associated RT effects are due to diagonal V(RT) potentials that add up to the PESs and to off-diagonal C(RT) couplings between the potential energy surfaces (PESs). Initial-state-resolved reaction probabilities PI, integral cross sections σI, and rate constants kI are obtained using recent ab initio PESs and couplings and the real wavepacket formalism. Because the PESs are strongly attractive, PI have no threshold energy and are large, σI decrease with collision energy, and kI depend little on the temperature. The X[combining tilde](2)A'' PES is up to three times more reactive than the Ã(2)A' PES and H2(+) rotational effects (j0 = 0, 1) are negligible. The diagonal V(RT) potentials are strongly repulsive at the collinearity and nearly halve all low-energy observables with respect to the BO ones. The off-diagonal C(RT) couplings are important at low partial waves, where they mix the X[combining tilde](2)A'' and Ã(2)A' states up to ∼20%. However, V(RT) effects predominate over the C(RT) ones that change at most by ∼19% the BO values of σI and kI. The reaction O((3)P) + H2(+)(X(2)Σg(+)) → OH(+)(X(3)Σ(-)) + H((2)S) is probably one of the most reactive atom + diatom collisions because its RT rate constant at room temperature is equal to 2.26 × 10(-10) cm(3) s(-1). Within the BO approximation, the present results agree rather well with recent quasiclassical and centrifugal-sudden data using the same PESs.

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“…Furthermore, although the H 2 O molecule and the related ionic species (O + , OH + , H 2 O + , H 3 O + , etc.) are important in Astrochemistry and it cannot be ruled out that the O( 3 P) + H 2 + reaction might play some role in this context, it should be noted that once the H 2 + molecular ion is formed it quickly reacts leading to H 3 + (H 2 + + H 2 -H 3 + + H); thus the main reaction involving the oxygen atom corresponds to O + H 3 + -OH + + H 2 , H 2 O + + H. 7,8 To the best of our knowledge the dynamics and kinetics of the O + H 2 + reaction has been investigated only in two previous contributions 1,2 and the most related studies probably correspond to an ab initio analysis of the H 2 O + PESs in the C 2v region, 9 an ab initio analytical ground PES developed recently, 10 and an experimental 11 and a theoretical 12 (Table S1). Average energy fractions (Table S2).…”

Section: Introductionmentioning

confidence: 99%

Dynamics of the O + H₂⁺ → OH⁺ + H, OH + H⁺ proton and hydrogen atom transfer reactions on the two lowest potential energy surfaces

Martı́nez

Paniagua

Mayneris‐Perxachs

et al. 2017

Phys. Chem. Chem. Phys.

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The dynamics of the title reaction was studied using mainly the quasiclassical trajectory (QCT) method on the ground 1A'' (OH channel) and first excited 1A' (OH channel) potential energy surfaces (PESs) employing ab initio analytical representations of the PESs developed by us. Both PESs correspond to exoergic reactions, are barrierless and present a deep minimum along the minimum energy path (MEP). Some extra calculations (cross sections) were also performed with the time dependent quantum real wave packet method at the centrifugal sudden level (RWP-CS method). A broad set of properties as a function of collision energy (E ≤ 0.5 eV) was considered using the QCT method: cross sections, average fractions of energy, product rovibrational distributions, two- and three-vector properties, and the microscopic mechanisms analyzing their influence on the dynamics. The proton transfer channel dominates the reactivity of the system and significant differences between the two reaction channels are found for the vibrational distributions and microscopic mechanisms. The results were interpreted according to the properties of the ground and excited PESs. Moreover, the QCT and RWP-CS cross sections are in rather good agreement for both reaction channels. We hope that this study will encourage the experimentalists to investigate the dynamics of this interesting but scarcely studied system, whose two lowest PESs include the ground and first excited electronic states of the HO cation.

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Accurate global potential energy surface for the H + OH+ collision

Cited by 7 publications

References 68 publications

Multireference Approaches for Excited States of Molecules

Multireference Approaches for Excited States of Molecules

Born–Oppenheimer and Renner–Teller coupled-channel quantum reaction dynamics of O(³P) + H₂⁺(X²Σ_g⁺) collisions

Dynamics of the O + H₂⁺ → OH⁺ + H, OH + H⁺ proton and hydrogen atom transfer reactions on the two lowest potential energy surfaces

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Accurate global potential energy surface for the H + OH+ collision

Cited by 7 publications

References 68 publications

Multireference Approaches for Excited States of Molecules

Multireference Approaches for Excited States of Molecules

Born–Oppenheimer and Renner–Teller coupled-channel quantum reaction dynamics of O(3P) + H2+(X2Σg+) collisions

Dynamics of the O + H2+ → OH+ + H, OH + H+ proton and hydrogen atom transfer reactions on the two lowest potential energy surfaces

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Born–Oppenheimer and Renner–Teller coupled-channel quantum reaction dynamics of O(³P) + H₂⁺(X²Σ_g⁺) collisions

Dynamics of the O + H₂⁺ → OH⁺ + H, OH + H⁺ proton and hydrogen atom transfer reactions on the two lowest potential energy surfaces