Analysis of Ca+(2S) + HD (v0=0, j0=0) → CaH plus /CaD plus plus D/H reaction dynamics using time-dependent wave packet method

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Stereodynamics-Controlled Product Branching in the Nonadiabatic H plus NaD → Na(3s, 3p) + HD Reaction at Low Temperatures

Bayaer Buren et al.

Summary: The dynamics of the nonadiabatic H + NaD reaction at low temperatures were studied in this work, revealing that the product branching is controlled by stereodynamics within a certain range of collision energies.

JOURNAL OF PHYSICAL CHEMISTRY A (2022)

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Article Biochemistry & Molecular Biology

Wave Packet Approach to Adiabatic and Nonadiabatic Dynamics of Cold Inelastic Scatterings

Bayaer Buren et al.

Summary: This article presents a new strategy for characterizing cold inelastic scattering using the wave packet method. By dividing the total wave function into different regions, it can effectively deal with the long de Broglie wavelength of cold molecules. This method has great potential in studying inelastic scatterings of larger collision systems at cold and ultracold regimes.

MOLECULES (2022)

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Article Chemistry, Physical

Electronically Nonadiabatic Effects on the Quantum Dynamics of the Ha + BeHb+ ? Be+ + HaHb; Hb + BeHa+ Reactions

Ye Mao et al.

Summary: The study reveals that nonadiabatic effects have different impacts on the reaction channels of H + BeH+, inhibiting the reactivity of the BeH+-depletion channel while enhancing that of the H-exchange channel. When nonadiabatic coupling is considered, vibrational excitation for the H2 product is suppressed but translational excitation is promoted.

JOURNAL OF PHYSICAL CHEMISTRY A (2022)

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Article Chemistry, Physical

A neural network potential energy surface and quantum dynamics studies for the Ca+(2S) + H2 → CaH+ + H reaction

Zijiang Yang et al.

Summary: In this study, a globally accurate potential energy surface (PES) was constructed to investigate the reactive collisions of Ca+ ions with H-2 molecules. The dynamics mechanisms of the reaction were revealed through quantum time-dependent wave packet calculations. The obtained results provide important reference for experimental research and further dynamics studies of this reactive system.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

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Article Chemistry, Physical

Time-dependent wave packet dynamics study of the resonances in the H + LiH+(v=0, j=0) → Li+ + H2 reaction at low collision energies

Ye Mao et al.

Summary: In this study, the depletion process of LiH+ by H collision is investigated using quantum dynamics methods, and the effects of Feshbach resonance and partial wave resonance on the reaction are observed. Furthermore, the total and product vibrational state-resolved rate coefficients at different temperatures are analyzed.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

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Article Chemistry, Physical

Quantum Wave Packet Treatment of Cold Nonadiabatic Reactive Scattering at the State-To-State Level

Bayaer Buren et al.

Summary: The article discusses a quantum wave packet method for solving nonadiabatic reactive scattering problems, which shows potential for handling larger nonadiabatic reactive systems at low temperatures in the future.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

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The Role of Depth and Flatness of a Potential Energy Surface in Chemical Reaction Dynamics

Wenyang Lyu et al.

REGULAR & CHAOTIC DYNAMICS (2020)

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Article Chemistry, Physical

Dynamics study on the non-adiabatic Na(3p) + HD → NaH/NaD plus D/H reaction: insertion-abstraction mechanism

Bayaer Buren et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

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Article Astronomy & Astrophysics

Segregation of Calcium Isotopes in the Atmospheres of CP Stars as a Consequence of Light-Induced Drift

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ASTRONOMY REPORTS (2018)

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Article Chemistry, Physical

Diabatic potential energy surfaces of MgH2+ and dynamic studies for the Mg+(3p) + H2 → MgH+ + H reaction

Jiuchuang Yuan et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

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Article Chemistry, Physical

An Empirical Dynamical Barrier for Statistical Theory of Low-Energy Reactive S(1D) + HD(j=0), H2(j=0) Collisions

Tasko P. Grozdanov et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

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Preparation and coherent manipulation of pure quantum states of a single molecular ion

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NATURE (2017)

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Model estimates of inelastic calcium-hydrogen collision data for non-LTE stellar atmospheres modeling

A. K. Belyaev et al.

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Vibronic Spectroscopy of Sympathetically Cooled CaH+

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CHEMPHYSCHEM (2016)

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Model estimates of inelastic calcium-hydrogen collision data for non-LTE stellar atmospheres modeling

A. K. Belyaev et al.

ASTRONOMY & ASTROPHYSICS (2016)

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Quantum State-to-State Dynamics of the H plus LiH → H2 + Li Reaction

Xiaohu He et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2015)

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Article Chemistry, Physical

State-Resolved Time-Dependent Wave Packet and Quasiclassical Trajectory Studies of the Adiabatic Reaction S(3P) + HD on the (13A) State

Dahai Cheng et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2014)

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Article Chemistry, Physical

Time-dependent quantum wave packet and quasiclassical trajectory studies of the Au(2S) + H2(X1 n-ary sumation +g) → AuH(X1 n-ary sumation +g) + H(2S) reaction

Jiuchuang Yuan et al.

MOLECULAR PHYSICS (2014)

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Article Chemistry, Physical

Influence of collision energy on the dynamics of the reaction H (2S) + NH (X3Σ-) → N (4S) + H2 (X1Σg+) by the state-to-state quantum mechanical study

Cui-Xia Yao et al.

THEORETICAL CHEMISTRY ACCOUNTS (2014)

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Single-Ion Recycling Reactions

Anders K. Hansen et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)

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Quantum dynamics of complex-forming bimolecular reactions

H. Guo

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2012)

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Frequency uncertainty estimation for the 40CaH+ vibrational transition frequencies observed by Raman excitation

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JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2012)

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The electronic structure of the alkaline-earth-atom (Ca, Sr, Ba) hydride molecular ions

Mireille Aymar et al.

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2012)

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Ab initio study on vibrational dipole moments of XH+ molecular ions: X=24Mg, 40Ca, 64Zn, 88Sr, 114Cd, 138Ba, 174Yb and 202Hg

Minori Abe et al.

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2010)

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A Reactant-Coordinate-Based Time-Dependent Wave Packet Method for Triatomic State-to-State Reaction Dynamics: Application to the H + O2 Reaction

Zhigang Sun et al.

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Proposed detection of variation in mp/me using a vibrational transition frequency of a CaH+ ion

Masatoshi Kajita et al.

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2009)

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Review Chemistry, Physical

Dynamics of insertion reactions of H2 molecules with excited atoms

F. J. Aoiz et al.

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Quantum wave packet study of S(1D)+HD reaction

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JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2005)

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Quantum statistical and wave packet studies of insertion reactions of S(1D) with H2, HD, and D2 -: art. no. 074304

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JOURNAL OF CHEMICAL PHYSICS (2005)

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A new form of kinetic isotope effect. Dynamic effects on isotopic selectivity and regioselectivity

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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)

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Coupled-channel statistical theory of the N(2D)+H2 and O(1D)+H2 insertion reactions

EJ Rackham et al.

CHEMICAL PHYSICS LETTERS (2001)

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Quantum wavepacket method for state-to-state reactive cross sections

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A theoretical study of the reactions of S(1D)+H2, HD, D2

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Analysis of Ca+(2S) + HD (v0=0, j0=0) → CaH plus /CaD plus plus D/H reaction dynamics using time-dependent wave packet method

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