Search results for "Excited States"
showing 10 items of 51 documents
Towards an accurate molecular orbital theory for excited states : Ethene, butadiene, and hexatriene
1993
A newly proposed quantum chemical approach for ab initio calculations of electronic spectra of molecular systems is applied to the molecules ethene, trans‐1,3‐butadiene, and trans‐trans‐1,3,5‐hexatriene. The method has the aim of being accurate to better than 0.5 eV for excitation energies and is expected to provide structural and physical data for the excited states with good reliability. The approach is based on the complete active space (CAS) SCF method, which gives a proper description of the major features in the electronic structure of the excited state, independent of its complexity, accounts for all near degeneracy effects, and includes full orbital relaxation. Remaining dynamic ele…
Electronic structure of the ground and excited states of beta-carboline.
2008
Coupled-cluster calculations are used to compute the energy of conversion between the neutral and the zwitterionic forms of beta-carboline. The stability of the different species is discussed in terms of charge separation and aromatic character, which is related to magnetic criteria. By means of a linear response formalism the vertical excitation energies and oscillator strengths of the lowest singlet states of both structures as well as of the cationic species are determined. General agreement of the relative position and intensity of the different peaks with experimental data is achieved, but the overall spectra are slightly displaced because of solvent effects.
Lifetimes of core-excited states in semi-magic $^{95}$Rh
2020
Lifetimes of negative-parity states have been determined in the neutron deficient semi-magic (N = 50) nucleus 95Rh. The fusion-evaporation reaction 58Ni(40Ca,3p) was used to populate high-spin states in 95Rh at the Grand Accélérateur National d’Ions Lourds (GANIL) accelerator facility. The results were obtained using the Doppler Shift Attenuation Method (DSAM) based on the Doppler broadened line shapes produced during the slowing down process of the residual nuclei in a thick 6mg/cm2 metallic target. B(M1) and B(E2) reduced transition strengths are compared with predictions from large-scale shell-model calculations. peerReviewed
Protonation of the Biliverdin IXα Chromophore in the Red and Far-Red Photoactive States of a Bacteriophytochrome
2019
The tetrapyrrole chromophore biliverdin IXα (BV) in the bacteriophytochrome from Deinococcus radiodurans (DrBphP) is usually assumed to be fully protonated, but this assumption has not been systematically validated by experiments or extensive computations. Here, we use force field molecular dynamics simulations and quantum mechanics/molecular mechanics calculations with density functional theory and XMCQDPT2 methods to investigate the effect of the five most probable protonation forms of BV on structural stability, binding pocket interactions, and absorption spectra in the two photochromic states of DrBphP. While agreement with X-ray structural data and measured UV/vis spectra suggest that …
β decay of 133In : γ emission from neutron-unbound states in 133Sn
2019
Excited states in 133Sn were investigated through the β decay of 133In at the ISOLDE facility. The ISOLDE Resonance Ionization Laser Ion Source (RILIS) provided isomer-selective ionization for 133In, allowing us to study separately, and in detail, the β-decay branch of 133In Jπ = (9/2+) ground state and its Jπ = (1/2−) isomer. Thanks to the large spin difference of the two β-decaying states of 133In, it is possible to investigate separately the lower and higher spin states in the daughter, 133Sn, and thus to probe independently different single-particle and single-hole levels. We report here new γ transitions observed in the decay of 133In, including those assigned to the deexcitation of th…
The gas-phase chemiionization reaction between samarium and oxygen atoms: A theoretical study
2004
The Sm + O chemiionization reaction has been investigated theoretically using a method that allows for correlation and relativistic effects. Potential energy curves have been calculated for several electronic states of SmO and SmO+. Comparison with available spectroscopic and thermodynamic values for these species is reported and a mechanism for the chemiionization reaction Sm + O is proposed. The importance of spin–orbit coupling in the excited states of SmO, in allowing this chemiionization reaction to take place, has been revealed by these calculations. This paper shows the metal-plus-oxidant chemiionization reaction.
Identification of the Jπ = 1− state in 218Ra populated via α decay of 222Th
2016
The α decay of 222Th populating the low-lying J π = 3− state, and also a proposed 1− state, in 218Ra has been observed. The observations suggest an excitation energy of 853 keV for the 1− state, which is 60 keV above the 3− state. The hindrance factors of these α decays give a possible boundary to the region of ground-state octupole deformation in the light-actinide nuclei. The relative positions of the J π = 1− and 3− states suggest they are produced by an octupole-vibrational mechanism, as opposed to α clustering or rotations of a reflection-asymmetric octupole-deformed shape. peerReviewed
Towards Iron(II) Complexes with Octahedral Geometry: Synthesis, Structure and Photophysical Properties
2020
The control of ligand-field splitting in iron (II) complexes is critical to slow down the metal-to-ligand charge transfer (MLCT)-excited states deactivation pathways. The gap between the metal-centered states is maximal when the coordination sphere of the complex approaches an ideal octahedral geometry. Two new iron(II) complexes (C1 and C2), prepared from pyridylNHC and pyridylquinoline type ligands, respectively, have a near-perfect octahedral coordination of the metal. The photophysics of the complexes have been further investigated by means of ultrafast spectroscopy and TD-DFT modeling. For C1, it is shown that&mdash
Collective 2$^{+1}$ excitations in$^{206}$Po and$^{208,210}$Rn
2016
In the present study, $B(E2; 2^{+}_{1}\rightarrow 0^{+}_{1})$ values have been measured in the 208,210Rn and 206Po nuclei through Coulomb excitation of re-accelerated radioactive beams in inverse kinematics at CERN-ISOLDE. These nuclei have been proposed to lie in, or at the boundary of the region where the seniority scheme should persist. However, contributions from collective excitations are likely to be present when moving away from the N=126 closed shell. Such an effect is confirmed by the observed increased collectivity of the $2^{+}_{1}\rightarrow 0^{+}_{1}$ transitions. Experimental results have been interpreted with the aid of theoretical studies carried out within the BCS-based QRP…
Lifetime measurements of excited states in $^{162}$W and $^{164}$W and the evolution of collectivity in rare-earth nuclei
2017
International audience; Lifetimes of the first excited 2+ states in the extremely neutron-deficient $^{162}$W and $^{164}$W nuclei have been measured using the recoil distance Doppler shift technique. Experimental B(E2) data for the isotopic chains of hafnium, tungsten, and osmium, from the midshell region near the β-stability line towards the N=82 closed shell and the most neutron-deficient nuclides, are compared with predictions of nuclear deformations and 21+→0g.s.+ reduced transition strengths from different classes of state-of-the-art theoretical model calculations. The results reveal striking differences and deficiencies in the predictive power of current nuclear structure models.