Search results for "molecular electronic"
showing 10 items of 126 documents
Isotope shifts and nuclear-charge radii in singly ionizedCa40–48
1992
The isotope shifts in the resonance lines 4${\mathit{s}}_{1/2}$\ensuremath{\rightarrow}4${\mathit{p}}_{1/2,3/2}$ in Ca ii have been measured for the isotopes $^{40\mathrm{\ensuremath{-}}48}\mathrm{Ca}$ by fast-ion-beam collinear laser spectroscopy. Atomic many-body perturbation theory was then used to calculate the electronic factor for the field shift, giving F=-285(3) MHz/${\mathrm{fm}}^{2}$. The estimate of the uncertainty in F is based on the agreement at the level of 1% for the 4s and 4p hyperfine structures obtained using the same wave functions which include core polarization and pair correlation to all orders. The theoretical value is in excellent agreement with the result F=-283(6)…
Reduced scaling in electronic structure calculations using Cholesky decompositions
2003
The small numerical rank of the two-electron integral matrix for large molecular systems and large basis sets was demonstrated. Though, the current implementation still requires some improvements on the calculations done in the inner most loop of the decomposition do not exploit the parsity in the Cholesky vectors. With respect to the practical applicability of the presented method an efficient approach to geometrical derivatives was imperative. Such an approach was obtained including certain derivative product functions and decomposing an expanded integral matrix.
Isotope shift of182Hg and an update of nuclear moments and charge radii in the isotope range181Hg-206Hg
1986
The technique of collinear fast-beam laser spectroscopy has been used to measure the isotope shifts of the even-even isotopes of Hg (Z=80) in the mass range 182≤A≤198 at the on-line mass separator ISOLDE at CERN. The atomic transition studied (6s 6p 3 P 2- 6s7s 3 S 1,λ=546.1 nm) starts from a metastable state, which is populated in a quasi resonant charge transfer process. The resulting changes in nuclear mean square charge radii show clearly that182Hg follows the trend of the heavier, even, weakly oblate isotopes. Correspondingly the huge odd-even shape staggering in the light Hg isotopes continues and the nuclear shape staggering and shape coexistence persists down to the last isotope inv…
Isotope shifts of neutron-deficient gold isotopes with 193?A?190
1985
The isotope shift between197Au (stable) and the radioactive Au isotopes190Au,191Au,192Au and193Au were determined by resonance fluorescence spectroscopy in the 6s2S1/2–6p2P1/2.λ=267.6nm line. The unstable Au isotopes were produced at the ISOLDE mass separator at CERN. The nuclei were investigated semi on-line in a resonance vessel, heated to 1,400°C. The results areδν190,197=−11.12(39) GHz,δν191,197=−9.67(12) GHz,δν192,197=−8.32(15) GHz,δν193,197=−6.29(11) GHz, corresponding to a change of the mean-square charge radius byδ〈r2〉190,197 =0.261(12) fm2,δ〈r2〉191,197=0.227(5) fm2,δ〈r2〉192,197=0.195(5) fm2,δ〈r2〉193,197 =0.148(4) fm2.
Nuclear spins, moments, and changes of the mean square charge radii of sup.(140-153)Eu
1985
The hyperfine structures and isotope shifts of 14 isotopes of Eu (Z=63) in the mass range 140≦A≦153, partly with isomeric states, have been measured in the atomic transitions at 4,594 A and 4,627 A, using the technique of collinear fast-beam laser spectroscopy at the ISOLDE facility at CERN. The nuclear spins, the magnetic dipole and electric quadrupole moments, and the changes in the mean square charge radii have been evaluated. These nuclear parameters clearly reflect the effects of theN=82 neutron-shell closure in the single-proton hole states with respect to the semi-magic gadolinium (Z=64), and theN=88−90 shape transition.
High resolution spectroscopy of rydberg states in indium I
1985
Two-photon laser spectroscopy in a dense indium vapour allowed to investigatenp2P1/2, 3/2 states (n=27–35) for113, 115In with a thermionic diode. Precise data on the fine structure splitting of these states and the isotope shift of the two photon transitions have been obtained. The fine structure splitting shows a hydrogenic behaviour. By using the result of our isotope shift measurement in combination with literature values, level isotope shifts with reference to the ionization limit are deduced and analysed with respect to the different contributions.
Basic Concepts and Methodology
2016
In this chapter, the main concepts relevant for the theoretical study of elementary photochemical processes are briefly reviewed. The notions of vibronic coupling and conical intersection are first introduced. The main basic tools from the molecular electronic structure theory and their use for the exploration of potential energy surfaces are then presented.
Ground- and excited stateg-factors of Ba+
1991
We observed the Zeeman-splitting of the 6S 1/2-6P 1/2 resonance transition of Ba+ ions (493.4 nm) in a 6 T magnetic field. The ions were stored in a Penning quadrupole trap. From the splitting and the simultaneously measured cyclotron frequency of stored electrons we derived theg-factors of the 6S 1/2 and 6P 1/2 states. The results areg(6S 1/2)=2.00267(20) andg(6P 1/2)=0.66634(22).
Relativistic J-dependence of the isotope shift in the 6s-6p doublet of Ba II
1984
The collinear laser-ion beam technique has been used to measure the isotope shift and hyperfine structure in the 6s-6p doublet (4,934A, 4,554A) of Ba II for all seven stable isotopes. The influence of the excited2P1/2 and2P3/2 states on the field shift leads to a difference of 2.5(3)% in the electronicF factors. The specific mass shifts differ by {A′-A} 2.2(3) MHz which corresponds to about 12% of the normal mass shift.
Photophysical behavior of norharmane related to proximity effect
1990
Abstract Solvent and temperature effects of fluorescence and its polarization characteristics for norharmane were studied. From the results obtained it is concluded that the fluorescent state changes from the φφ ∗ -type in a polar solvent (EPA) to nφ ∗ -type in a nonpolar solvent (MC), and also that lowest singlet excited states (φφ ∗ -type and nφ ∗ -type) interact by vibronic coupling. In the nonpolar solvent (MC) the lowest singlet excited states are very close in energy and consequently the vibronic coupling is stronger. At high temperatures, in a nonpolar solvent (MC), the emission is from both the φφ ∗ - and nφ ∗ -states due to thermal equilibration, while at low temperatures the emiss…