A measurement of lifetimes of excited states of ionized nitrogen atoms
Lifetime measurements of excited ionized nitrogen atoms
IONIZED GAS↗
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Electronic states of molecules. i - self- consistent field calculations of the ground, ionized, and excited states of n sub 2 and o sub 2.
Ionization, excitation and total energies of oxygen and nitrogen, using self-consistent field molecular orbital method
SELF-CONSISTENT FIELD /SCF/↗
Significance of the First Excited State Position in Quantum Well Infrared Photodetectors (QWIPs)
In this paper, we discuss and compare the dependence of absorption, responsivity, dark current, and detectivity of QWIPs with the position of first excited state in the quantum well.
Photodetectors (QWIPs)↗
Dynamic polarizabilities of metastable 2/1,3S/ excited states of He and Li/+/, with rigorous upper and lower bounds
Methods previously described for calculating rigorous upper and lower bounds to dynamic dipole polarizabilities are applied to the metastable 2(1S) and 2(2S) excited states of He and Li(+), using highly correlated variational trial functions. For each of these species, the bounds rigorously establish the values of the frequency-dependent dipole polarizability to within about 1% and appear to represent the first determination of this property at frequencies above the first excitation threshold.
Glover, R. M.↗
Outer-sphere effects on ligand-field excited-state dynamics: solvent dependence of high-spin to low-spin conversion in [Fe(bpy) 3 ] 2+
Time-resolved spectroscopic measurements of ground-state recovery for [Fe(bpy) 3 ] 2+ reveal that the solvent can induce an outer-sphere reorganization energy effect on excited-state dynamics involving metal-centered ligand-field electronic states.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Spatial Mapping of Valence Excited-State Landscapes Using Time-Resolved Shake-Down Spectroscopy
Time-resolved X-ray photoelectron spectroscopy (XPS) is used to track the photodissociation dynamics of 2-iodothiophene following 262 nm excitation. The transient XPS features include both direct ionization of the initially populated excited states and pronounced satellite peaks arising from shake-down processes. While the direct ionization signals exhibit only minimal energy shifts during C−I bond cleavage, the shake-down transitions undergo a substantial, 5 eV, shift over the reaction coordinate. By correlating these shifts with simulated C−I bond lengths, a direct structural mapping is established that reveals the exceptional sensitivity of shake-down channels to molecular geometry. These results demonstrate that shake-down transitions provide a new and powerful probe of ultrafast structural dynamics.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Following excited-state chemical shifts in molecular ultrafast x-ray photoelectron spectroscopy
The conversion of photon energy into other energetic forms in molecules is accompanied by charge moving on ultrafast timescales. We directly observe the charge motion at a specific site in an electronically excited molecule using time-resolved x-ray photoelectron spectroscopy (TR-XPS). We extend the concept of static chemical shift from conventional XPS by the excited-state chemical shift (ESCS), which is connected to the charge in the framework of a potential model. This allows us to invert TR-XPS spectra to the dynamic charge at a specific atom. We demonstrate the power of TR-XPS by using sulphur 2p-core-electron-emission probing to study the UV-excited dynamics of 2-thiouracil. The method allows us to discover that a major part of the population relaxes to the molecular ground state within 220–250 fs. In addition, a 250-fs oscillation, visible in the kinetic energy of the TR-XPS, reveals a coherent exchange of population among electronic states.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Excited-state dynamics of CH 2 I 2 and CH 2 IBr studied with UV-pump VUV-probe momentum-resolved photoion spectroscopy
We perform time-resolved ionization spectroscopy measurements of the excited state dynamics of CH 2 I 2 and CH 2 IBr following photoexcitation in the deep UV. The fragment ions produced by ionization with a vacuum-ultraviolet probe pulse are measured with velocity map imaging, and the momentum resolved yields are compared with trajectory surface hopping calculations of the measurement observable. Together with recent time-resolved photoelectron spectroscopy measurements of the same dynamics, these results provide a detailed picture of the coupled electronic and nuclear dynamics involved. Overall, our measurements highlight the non-adiabatic coupling between electronic states, which leads to notable differences in the dissociation dynamics for the two molecules.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Orbital configuration assignment of 4S/e/ doubly excited states of lithium isoelectronic sequence
Results of Hartree-Fock and multiconfiguration Hartree-Fock calculations using only two configurations (degenerate in zero order within the context of the nuclear-charge-expansion perturbation method) for 4S(e) doubly excited states of lithium isoelectronic sequence are used to propose an orbital configuration classification of these states extending the similar classification by Holoien and Geltman for 4S(e) states of lithium only.
Ali, M. A.↗
Acoustic Steady-State Excitation Spatial Spectroscopy (ASSESS)
Safely launching and landing spacecraft, especially reusable spacecraft, requires detailed inspections of the launch vehicle to identify potential manufacturing and service-induced flaws. As an automated full-structure ultrasonic scanning technology, Acoustic Steady-State Excitation Spatial Spectroscopy (ASSESS) can rapidly and non-intrusively detect a wide variety of defects in applications where identifying subtle flaws is paramount. ASSESS is a non-destructive evaluation technology that leverages continuous excitation and laser Doppler vibrometry to make fast, high-quality inspections at stand-off distances. The ASSESS technology has undergone extensive laboratory testing and several field tests specific to oil and gas and additive manufacturing applications. We seek a commercialization partner to fund aerospace application-specific R&D and product development through a Cooperative Research and Development Agreement (CRADA).
42 ENGINEERING↗
N 5 -Scaling Excited-State-Specific Perturbation Theory
In this paper, we show that by working in a basis similar to that of the natural transition orbitals and using a modified zeroth-order Hamiltonian, the cost of a recently introduced perturbative correction to excited-state mean field theory can be reduced from seventh to fifth order in the system size. The (occupied) 2 (virtual) 3 asymptotic scaling matches that of ground-state second-order Møller-Plesset theory but with a significantly higher prefactor because the bottleneck is iterative: it appears in the Krylov-subspace-based solution of the linear equation that yields the first-order wave function. Here, we discuss the details of the modified zeroth-order Hamiltonian we use to reduce the cost and the automatic code generation process we used to derive and verify the cost scaling of the different terms. Overall, we find that our modifications have little impact on the method's accuracy, which remains competitive with singles and doubles equation-of-motion coupled cluster.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Absorption Spectrum of the NO Molecule. V - Survey of Excited States and Their Interactions
High resolution absorption spectrograms of excited nitrogen oxide molecular interactions
NITROGEN OXIDE↗
Absorption from excited states in laser-pumped calcium.
Absorption spectra from excited metastable states in tunable dye laser pumped atomic Ca, using fast flashlamp continuum
Mcilrath, T. J.↗
First observation of excited states in the 154 Ce 96 nucleus: Rigid rotation at Z = 58
We report new analysis of the data from measurements of γ radiation following spontaneous fission of 248 Cm and 252 Cf, performed using Eurogam2 and Gammashpere arrays, respectively, has revealed, for the first time, excited states in the neutron-rich nucleus, 154 Ce 96 . Using these fission data we have also improved uncertainties on γ-ray energies in the ground-state bands of several neutron-rich nuclei of the A≈150 mass region. The improved data provided precise systematics of the E exc (4+)/E exc (2+) ratio in the region, which indicates that in the Ce isotopic chain the rigid-rotation limit is reached at the neutron number N=96, two neutrons “later” than in the chain of Nd isotopes. The new results suggest the involvement of the proton 9/2 + [404] extruder orbital in generating nuclear deformation in the A≈150 region, analogous to the known role played by the neutron 11/2 – [505] extruder in this region. The catalytic-type action of both extruders is discussed.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Total electron scattering and electronic state excitations cross sections for O2, CO, and CH4
Available electron collision cross section data concerning total and elastic scattering, vibrational excitation, and ionization for O2, CO, and CH4 have been critically reviewed, and a set of cross sections for modeling of planetary atmospheric behavior is recommended. Utilizing these recommended cross sections, we derived total electronic state excitation cross sections and upper limits for dissociation cross sections, which in the case of CH4 should very closely equal the actual dissociation cross section.
Kanik, I.↗
Exploring Ligand-to-Metal Charge-Transfer States in the Photo-Ferrioxalate System Using Excited-State Specific Optimization
The photo-ferrioxalate system (PFS), [Fe(III)(C 2 O 4 )] 3– , more than an exact chemical actinometer, has been extensively applied in wastewater and environment treatment. Despite many experimental efforts to improve clarity, important aspects of the mechanism of ferrioxalate photolysis are still under debate. In this paper, we employ the recently developed WΓ-CASSCF to investigate the ligand-to-metal charge-transfer states that are key to ferrioxalate photolysis. This investigation provides a qualitative picture of these states and key potential energy surface features related to the photolysis. Furthermore, our theoretical results are consistent with the prompt charge-transfer picture seen in recent experiments and clarify some features that are not visible in experiments. Two ligand-to-metal charge-transfer states contribute to the photolysis of ferrioxalate, and the avoided crossing barrier between them is low compared with the initial photoexcitation energy. Our data also clarify that one Fe–O bond cleaves first, followed by the C–C bond and the other Fe–O bond.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Lifetime measurements of excited states in neutron-rich 53 Ti: Benchmarking effective shell-model interactions
Level lifetimes of the yrast (5/2 - ) to 13/2 - states in the neutron-rich nucleus 53 Ti, produced in a multinucleon-transfer reaction, have been measured for the first time. The recoil distance Doppler-shift method was employed and lifetimes of the excited states were extracted by a lineshape analysis aided by GEANT4-based Monte-Carlo simulations. The experiment was performed at the Grand Accelerateur National d'Ions Lourds facility in Caen, France, by using the Advanced Gamma Tracking Array for the gamma-ray detection coupled to the large-acceptance variable mode spectrometer for an event-by-event particle identification and the Cologne plunger for deep-inelastic reactions. Reduced transition probabilities, deduced from the lifetimes, give new information on the nuclear structure of 53 Ti, and are used to benchmark different shell-model calculations using established interactions in the fp shell.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗