Theoretical investigation of vibronic and spin-orbit effects in the ground X 2Πu electronic state of the dicyanoacetylene cation

2011 ◽  
Vol 135 (2) ◽  
pp. 024314 ◽  
Author(s):  
Radomir Ranković ◽  
Stanka Jerosimić ◽  
Miljenko Perić
Keyword(s):  
Electronic State ◽  
Theoretical Investigation ◽  
Spin Orbit

Quantum state control on the chemical reactivity of a transition metal vanadium cation in carbon dioxide activation

2019 ◽  
Vol 21 (13) ◽  
pp. 6868-6877 ◽  
Author(s):  
Yih Chung Chang ◽  
Yuntao Xu ◽  
Cheuk-Yiu Ng
Keyword(s):  
Carbon Dioxide ◽  
Transition Metal ◽  
Electronic State ◽  
Quantum State ◽  
Electron Spin ◽  
Chemical Reactivity ◽  
Ion Source ◽  
Atomic Transition ◽  
Spin Orbit ◽  
State Control

By utilizing a newly developed spin-orbit electronic state selected ion source for atomic transition metal vanadium cation (V+), the chemical reactivity of V+ with CO2 has been examined in detail, indicating that the titled reaction is dominantly governed by electron spin conservation, and thus the chemical reactivity can be controlled by quantum electronic state selections.

A combined experimental and theoretical investigation of C2H2+2 electronic-state energies

1992 ◽  
Vol 166 (1-2) ◽  
pp. 69-76 ◽  
Author(s):  
S.R. Andrews ◽  
F.M. Harris ◽  
D.E. Parry
Keyword(s):  
Electronic State ◽  
Theoretical Investigation

A theoretical investigation of the temperature dependence of the magnetic moment at the 6 A 1 - 2 T 2 crossover of iron (III) complexes

1967 ◽  
Vol 296 (1447) ◽  
pp. 457-468 ◽  
Keyword(s):  
Temperature Dependence ◽  
Excited States ◽  
Theoretical Investigation ◽  
Magnetic Moment ◽  
Reasonable Agreement ◽  
Ligand Field ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Crossover Point ◽  
Martin Ross

In this paper we derive an expression for the temperature dependence of the magnetic moment of octahedral d 5 complexes which have ligand field strengths in the neighbourhood of the 2 T 2 - 6 A 1 crossover point. The expression includes the effects of configurational mixing and of spin-orbit coupling of the low lying 4 T 1 state with the ground and first excited states. In this case the corrections are at most some 10% of the unperturbed result. Calculated results for Fe 3+ are shown to be in reasonable agreement with experimental results for the iron (III) NN -dialkyldithiocarbamates (Ewald, Martin, Ross & White 1964).

scholarly journals The 355 nm Photolysis of Methyl Nitrite

1988 ◽  
Vol 9 (4-6) ◽  
pp. 195-208 ◽  
Author(s):  
C. G. Atkins ◽  
G. Hancock
Keyword(s):  
Electronic State ◽  
Single Photon ◽  
Laser Induced Fluorescence ◽  
Energy Partitioning ◽  
Ground Electronic State ◽  
Spin Orbit ◽  
Methyl Nitrite ◽  
Two Photon ◽  
Broad Agreement ◽  
Internal States

Single photon laser induced fluorescence (LIF) has been used to study the NO fragment produced in its ground electronic state from the 355 nm photolysis of CH3ONO. Populations of rotational, vibrational, spin-orbit and lambda doublet components have been measured. The results are in broad agreement with previous two photon LIF studies, and confirm the dynamics of the process in which the NO fragment departs from an essentially planar CONO framework with non-statistical energy partitioning in the internal states of the products.

scholarly journals Interplay between vibronic and spin-orbit couplings in 3П states of triatomic molecules using as an example the A3Пu electronic state of NCN

2001 ◽  
Vol 66 (9) ◽  
pp. 613-630
Author(s):  
Marija Krmar ◽  
Miljenko Peric
Keyword(s):  
Electronic State ◽  
Systematic Study ◽  
Electronic States ◽  
Spin Orbit ◽  
Triatomic Molecules

A systematic study of various effects on the structure of the spectra of linear triatomic molecules in the 3P electronic states has been carried out. Paricular attention was paid to the interplay between the vibronic and spin-orbit couplings. Variational and perturbative computations at various levels of sophistication were performed for the A3Pu state of the NCN radical.

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