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...

Dynamics and yields for CHBrCl2photodissociation from 215–265 nm

2016 ◽  
Vol 18 (48) ◽  
pp. 32999-33008 ◽  
Author(s):  
Wyatt G. Merrill ◽  
F. Fleming Crim ◽  
Amanda S. Case
Keyword(s):  
Mass Spectrometry ◽  
Internal Energy ◽  
Multiphoton Ionization ◽  
Energy Partitioning ◽  
Quantum Yields ◽  
Velocity Map Imaging ◽  
Spin Orbit ◽  
Energy Distributions ◽  
Flight Mass Spectrometry ◽  
Relative Quantum

We characterize the energy partitioning and spin–orbit yields for CHBrCl2photodissociation. Resonance enhanced multiphoton ionization selectively detects the Br and Br* product channels. Time of flight mass spectrometry and velocity-map imaging permit measurement of relative quantum yields, as well as kinetic and internal energy distributions. We further interpret the energy partitioning through use of impulsive models.

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.

scholarly journals Vibrationally and Spin-Orbit-Resolved Inner-Shell X-ray Absorption Spectroscopy of the NH+ Molecular Ion: Measurements and ab Initio Calculations

Atoms ◽  
2020 ◽  
Vol 8 (4) ◽  
pp. 67
Author(s):  
Stéphane Carniato ◽  
Jean-Marc Bizau ◽  
Denis Cubaynes ◽  
Eugene T. Kennedy ◽  
Ségolène Guilbaud ◽  
...  
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Theoretical Calculations ◽  
High Sensitivity ◽  
Open Shell ◽  
Field Configuration ◽  
High Spectral Resolution ◽  
Spin Orbit ◽  
Molecular Ion ◽  
Hartree Fock

This article presents N2+ fragment yields following nitrogen K-shell photo-absorption in the NH+ molecular ion measured at the SOLEIL synchrotron radiation facility in the photon energy region 390–450 eV. The combination of the high sensitivity of the merged-beam, multi-analysis ion apparatus (MAIA) with the high spectral resolution of the PLEIADES beamline helped to resolve experimentally vibrational structures of highly excited [N1s−1H]*+ electronic states with closed or open-shell configurations. The assignment of the observed spectral features was achieved with the help of density functional theory (DFT) and post-Hartree Fock Multiconfiguration Self-Consistent-Field/Configuration Interaction (MCSCF/CI) ab-initio theoretical calculations of the N1s core-to-valence and core-to-Rydberg excitations, including vibrational dynamics. New resonances were identified compared to previous work, owing to detailed molecular modeling of the vibrational, spin-orbit coupling and metastable state effects on the spectra. The latter are evidenced by spectral contributions from the 4Σ− electronic state which lies 0.07 eV above the NH+2Π ground state.

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