Fahrettin Gogtas

Time-dependent quantum study of the kinetics of the H(2S) + FO(2II) → OH(2II) + F(2P) reaction

Quantum mechanical wave packet calculations are carried out for the H(2S) + FO(2II) → OH(2II) + F(2P) reaction on the adiabatic potential energy surface of the ground 3A″ triplet state. The state‐to‐state and state‐to‐all reaction probabilities for total angular momentum J = 0 have been calculated. The probabilities for J > 0 have been estimated from the J = 0 results by using J‐shifting approximation based on a capture model. Then, the integral cross sections and initial state‐selected rate constants have been calculated. The calculations show that the initial state‐selected reaction probabilities are dominated by many sharp peaks. The reaction cross section does not manifest any sharp oscillations and the initial state‐selected rate constants are sensitive to the temperature.

Quantum mechanical three-dimensional wavepacket study of the O(1D)+ClH→ClO+H reaction

Abstract The state-to-state reaction probabilities at zero total angular momentum have been calculated for the O( 1 D)+ClH→ClO+H reaction. Reaction probabilities from the ground state of ClH and going to all possible open product channels are computed over a wide range of energies. The energy dependence of the reaction probabilities shows that the reaction is strongly dominated by resonances. The product rotational and vibrational distributions are also extracted.

A quantum wave packet study of three-dimensional inelastic scattering: He—H2

A time-dependent quantum mechanical method has been described to calculate the state-to-state inelastic scattering probabilities for three-dimensional atom—diatom inelastic scattering at the zero total angular momentum. The method utilizes the potentially optimized discrete variable representation (DVR) technique for operating a diatomic Hamiltonian on the wave function and avoids the necessity of repeating many Fourier transformations for this operation. The method has been applied to the He + H2(v,j)→ He + H2(v′,j′) inelastic scattering problem.

A quantum wavepacket study of three-dimensional Ne—H+ 2 scattering

The state-to-state and state-to-all reaction probabilities have been calculated for three-dimensional reactive and inelastic scattering of Ne + H+ 2 (v = 0, j = 0, 1, 2) at zero total angular momentum. The time-dependent Schrödinger equation is solved by means of Fourier grid and discrete variable representation techniques. The inelastic and reactive scattering probabilities for a broad range of energies are calculated. Although the system has an open reactive channel, the results show that a high fraction of the flux is reflected back due to endoergicity and potential barriers leading to inelastic scattering.

Time‐dependent quantum study of H(2S) + FO(2Π) → OH(2Π) + F(2P) reaction on the 13A′ and 13A″ states

The dynamics of the H(2S) + FO(2Π) → OH(2Π) + F(2P) reaction on the adiabatic potential energy surface of the 13A′ and 13A″ states is investigated. The initial state selected reaction probabilities for total angular momentum J = 0 have been calculated by using the quantum mechanical real wave packet method. The integral cross sections and initial state selected reaction rate constants have been obtained from the corresponding J = 0 reaction probabilities by means of the simple J‐Shifting technique. The initial state‐selected reaction probabilities and reaction cross section do not manifest any sharp oscillations and the initial state selected reaction rate constants are sensitive to the temperature.

Time-Dependent Quantum Wave Packet Calculations of Three-Dimensional He − O2 Inelastic Scattering

We have studied a three-dimensional time-dependent quantum dynamics of He - O2 inelastic scattering by using a recently published ab initio potential energy surface. The state-to-state transition probabilities at zero total angular momentum have been calculated in the energy range of 0.12-0.59 eV, and the product rotational distributions are extracted. J-shifting approximation is used to estimate the probabilities for J > 0. The integral cross sections and thermal rate constants are then calculated.

Time-dependent quantum study of three-dimensional inelastic scattering of I-H2

Abstract We have calculated the state-to-state inelastic scattering probabilities for three-dimensional inelastic scattering of I+H2(v,j)→I+H2(v′,j′) at zero total angular momentum. The state-to-state probabilities show broad oscillations with some large resonances imposed on them. The total reaction probability which is unity in the low energy region drops down in the high energy region where the H2 molecule tends to dissociate.

Quantum dynamics of reaction on the state

The reaction on the state potential energy surface is investigated using the quantum mechanical real wave packet method. The state-to-state and state-to-all reaction probabilities for total angular momentum J = 0 have been calculated. The probabilities for J > 0 have been calculated by means of the simple J-shifting method. The initial state selected integral cross-sections and rate coefficients have been calculated. The state-to-state, state-to-all reaction probabilities and the reaction cross-section do not manifest any significant oscillations and the initial state selected reaction rate constants are sensitive to the temperature.