scholarly journals Reduced dimensionality spin-orbit dynamics of CH3 + HCl ⇌ CH4 + Cl on ab initio surfaces

2011 ◽  
Vol 134 (20) ◽  
pp. 204311 ◽  
Author(s):  
Sarah M. Remmert ◽  
Simon T. Banks ◽  
Jeremy N. Harvey ◽  
Andrew J. Orr-Ewing ◽  
David C. Clary
Keyword(s):  
Ab Initio ◽  
Spin Orbit ◽  
Reduced Dimensionality ◽  
Orbit Dynamics

Energy Partitioning and Spin-orbit Effects in the Photodissociation of Higher Chloroalkanes

2021 ◽  
Author(s):  
Ivo Stanislav Vinklárek ◽  
Jiri Suchan ◽  
Jozef Rakovsky ◽  
Kamila Moriova ◽  
Viktoriya Poterya ◽  
...  
Keyword(s):  
Ab Initio ◽  
Energy Partitioning ◽  
Velocity Map Imaging ◽  
Spin Orbit ◽  
Dynamical Simulations

We investigate the photodissociation dynamics of C–Cl bond in chloroalkanes CH3Cl, n-C3H7Cl, i-C3H7Cl, n-C5H11Cl, combining velocity map imaging (VMI) experiment and direct ab initio dynamical simulations. The Cl fragment kinetic...

scholarly journals The Computation of Energy Levels and Oscillator Strengths of Fe X to Fe XIII Involving the Adjustment of Parameters to Achieve Consistency with Observations

1977 ◽  
Vol 43 ◽  
pp. 41-41a
Author(s):  
B.C. Fawcett ◽  
G.E. Bromage ◽  
R.D. Cowan
Keyword(s):  
Ab Initio ◽  
Configuration Interaction ◽  
Energy Levels ◽  
Average Energy ◽  
Oscillator Strengths ◽  
Spin Orbit ◽  
Adjustment Of Parameters

Energy levels and oscillator strengths are calculated for the 3s23pn–3s23pn–13d transition arrays of Fe X, Fe XI, Fe XII and Fe XIII. The Slater radial integrals for these computations are adjusted so as to become consistent with established energy levels. Pertinent configuration interactions are included and the interaction integrals are reduced by up to 35% from values calculated ab initio, to achieve consistency.Initial theroretical calculations are made using the ab initio Hartree-X, Slater-Condon programme of Cowan (1967, 1968), the second of which now includes configuration interaction. The first programme computes values for the average energy of the configuration Eav, the electrostatic direct integrals Fk and exchange integrals Gk , the spin-orbit parameters ζ, and the configuration interaction integrals Rk. From these the second programme computes energy levels, wavelengths and oscillator strengths for the transition arrays concerned.

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