Application of Distributed Approximating Functionals for Atom-Rigid Rotor Inelastic Scattering: Body Frame Close-Coupling Time-Dependent and Time-Independent Wavepacket Approaches

1994 ◽  
Vol 98 (48) ◽  
pp. 12516-12520 ◽  
Author(s):  
Wei Zhu ◽  
Youhong Huang ◽  
Gregory A. Parker ◽  
Donald J. Kouri ◽  
David K. Hoffman
Keyword(s):  
Inelastic Scattering ◽  
Time Dependent ◽  
Rigid Rotor ◽  
Body Frame ◽  
Close Coupling ◽  
Distributed Approximating Functionals ◽  
Coupling Time

scholarly journals Close-Coupling Time-Dependent Quantum Dynamics Study of the H + HCl Reaction

2003 ◽  
Vol 107 (16) ◽  
pp. 2781-2786 ◽  
Author(s):  
Li Yao ◽  
Ke-Li Han ◽  
He-Shan Song ◽  
Dong-Hui Zhang
Keyword(s):  
Quantum Dynamics ◽  
Time Dependent ◽  
Close Coupling ◽  
Coupling Time

scholarly journals Atom-triatom rigid rotor inelastic scattering with the MultiConfiguration Time Dependent Hartree approach

2017 ◽  
Vol 668 ◽  
pp. 42-46 ◽  
Author(s):  
Steve Ndengué ◽  
Richard Dawes ◽  
Fabien Gatti ◽  
Hans-Dieter Meyer
Keyword(s):  
Inelastic Scattering ◽  
Time Dependent ◽  
Rigid Rotor

Inelastic scattering of interstellar silyl cyanide (SiH3CN) by helium atoms : cross-sections and rate coefficients for A- and E-SiH3CN

2021 ◽  
Vol 507 (4) ◽  
pp. 5264-5271
Author(s):  
Manel Naouai ◽  
Abdelhak Jrad ◽  
Ayda Badri ◽  
Faouzi Najar
Keyword(s):  
Inelastic Scattering ◽  
Total Energy ◽  
Cross Sections ◽  
Three Dimensional ◽  
Basis Set ◽  
Rate Coefficients ◽  
Close Coupling ◽  
Explicitly Correlated ◽  
Correlation Consistent ◽  
Triple Excitation

ABSTRACT Rotational inelastic scattering of silyl cyanide (SiH3CN) molecule with helium (He) atoms is investigated. Three-dimensional potential energy surface (3D-PES) for the SiH3CN–He interacting system is carried out. The ab initio 3D-PES is computed using explicitly correlated coupled cluster approach with single, double, and perturbative triple excitation CCSD(T)-F12a connected to augmented-correlation consistent-polarized valence triple zeta Gaussian basis set. A global minimum at (R = 6.35 bohr; θ = 90○; ϕ = 60○) with a well depth of 52.99 cm−1 is pointed out. Inelastic rotational cross-sections are emphasized for the 22 first rotational levels for total energy up to 500 cm−1 via close coupling (CC) approach in the case of A-SiH3CN and for the 24 first rotational levels for total energy up to 100 cm−1 via CC and from 100 to 500 cm−1 via coupled states (CS) in the case of E-SiH3CN. Rate coefficients are derived for temperature until 80 K for both A- and E-SiH3CN–He systems. Propensity rules are obtained for |ΔJ| = 2 processes with broken parity for A-SiH3CN and for |ΔJ| = 2 processes with |ΔK| = 0 and unbroken parity for E-SiH3CN.

Absorption Coefficients of Inelastic Dynamic X-Ray Diffraction

2014 ◽  
pp. 483-502
Keyword(s):  
Absorption Coefficient ◽  
Inelastic Scattering ◽  
Waller Factor ◽  
Time Dependent ◽  
X Ray Diffraction ◽  
Absorption Coefficients ◽  
X Ray ◽  
Charge Current ◽  
Dispersion Equations ◽  
Debye Waller Factor

The X-ray inelastic scattering phenomena during the time-dependent perturbations are described with the aid of dynamical dispersion equations coupled with charge current in the Maxwell equations towards the appearance of the Debye-Waller factor driving the absorption coefficient, either for inelastic thermal diffusion and the Compton scattering, respectively.

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