A new global analytical ab initio potential energy surface for the dynamics of the C+(2P) + SH(X2Π) reaction

Relaxed triangular plot of the new PES in hyperspherical coordinates.

Dynamical calculations of O(3P) + OH(2Π) reaction on the CHIPR potential energy surface using the fully coupled time-dependent wave-packet approach in hyperspherical coordinates

Using the rate constant obtained by fully coupled 3D time-dependent wavepacket method for forward and backward reactions, we calculate Keq(T) for the reversible process [H + O2 ⇌ O + OH] and compare with experimental measurements.

Nonleptonic and semileptonic $${\Lambda _b} \rightarrow {\Lambda _c}$$ transitions in a potential quark model

Nonleptonic and semileptonic decay widths of $${\Lambda _b} \rightarrow {\Lambda _c}$$Λb→Λc are analyzed within heavy quark limit and Isgur-Wise formalism. A modified QCD Cornell interaction with the additional logarithmic term in the hyperspherical coordinates is considered and the masses of heavy flavour baryons are calculated. The obtained masses are consequently employed to study the rates of $${\Lambda _b} \rightarrow {\Lambda _c}$$Λb→Λc. The achieved results are motivating.

High Order Split Operators for the Time-Dependent Wavepacket method of Triatomic Reactive Scattering in Hyperspherical Coordinates

Since the introduction of a series of methods for solving the time-dependent Schrödinger equation (TDSE) in the 80s of the last centry, such as the Fourier transform, the split operator (SO), the Chebyshev polynomial propagator, and complex absorbing potential, investigation of the molecular dynamics within quantum mechanics principle have become popular. In this paper, the application of the time-dependent wave packet (TDWP) method using high-order SO propagators in hyperspherical coordinates for solving triatomic reactive scattering was investigated. The fast sine transform was applied to calculate the derivatives of the wave function of the radial degree of freedom. These high-order SO propagators are examined in different forms, i.e., TVT (Kinetic–Potential–Kinetic) and VTV (Potential–Kinetic–Potential) forms with three typical triatomic reactions, H + H 2 , O + O 2 and F + HD. A little difference has been observed among the performances of high-order SO propagators in the TVT and VTV representations in the hyperspherical coordinate. For obtaining total reaction probabilities with 1% error, some of the S class high-order SO propagators, which have symmetric forms, are more efficient than second order SO for reactions involving long lived intermediate states. High order SO propagators are very efficient for obtaining total reaction probabilities.

Fully coupled (J > 0) time-dependent wave-packet calculations using hyperspherical coordinates for the H + O2 reaction on the CHIPR potential energy surface

ICS calculation by time dependent wavepacket approach for H + O2 reaction using non-zero J values.