Search results for "Ground State"
showing 10 items of 928 documents
Rotation of methyl radicals in a solid krypton matrix
2009
Electron spin resonance (ESR) measurements were carried out to study the rotation of methyl radicals (CH(3)) in a solid krypton matrix at 17-31 K temperature range. The radicals were produced by dissociating methane by plasma bursts generated by a focused 193 nm excimer laser radiation during the krypton gas condensation on the substrate. The ESR spectrum exhibits only isotropic features at the temperature range examined, and the intensity ratio between the symmetric (A) and antisymmetric (E) spin state lines exhibits weaker temperature dependence than in a solid argon matrix. However, the general appearance of the methyl radical spectrum depends strongly on temperature due to the pronounce…
Efficient ultraviolet-light energy dissipation by an aromatic ketone.
2010
Experimental evidence on the efficiency of 2,2'4,4'-tetramethoxybenzil for UV-light energy dissipation is provided. This non-phenolic aromatic ketone has a low energy triplet which quickly decays to the ketone ground state, thus avoiding the generation of undesirable reactive species. El Moncef, Abdelkarim, elmonab@alumni.uv.es ; Cuquerella Alabort, Maria Consuelo, Chelo.Cuquerella@uv.es ; Zaballos Garcia, Elena, Elena.Zaballos@uv.es ; Ramirez de Arellano Sanchez, Maria del Carmen, Carmen.Ramirezdearellano@uv.es ; Stiriba, Salah Eddine, Salah.Stiriba@uv.es ; Perez Prieto, Julia, Julia.Perez@uv.es
Application of SQMFF Vibrational Calculations to Transition States: DFT and ab Initio Study of the Kinetics of Methyl Azide and Ethyl Azide Thermoly…
1998
DFT including nonlocal corrections and ab initio calculations at MP2 and MP4 levels of theory have been performed in order to provide information concerning the mechanism of the rate limiting step of the thermal decomposition of methyl azide and ethyl azide. The chemically interesting points of the ground-state potential energy surface have been fully optimized, and a detailed normal-mode analysis for the reagents and the transition states is presented. The well-established scaled quantum mechanical force field method has been used to obtain reliable vibrational frequencies for these molecular structures. The force fields of transition states have been modified by using the scale factors co…
A theory ofnonverticaltriplet energy transfer in terms of accurate potential energy surfaces: The transfer reaction from π,π* triplet donors to 1,3,5…
2004
Triplet energy transfer (TET) from aromatic donors to 1,3,5,7-cyclooctatetraene (COT) is an extreme case of "nonvertical" behavior, where the transfer rate for low-energy donors is considerably faster than that predicted for a thermally activated (Arrhenius) process. To explain the anomalous TET of COT and other molecules, a new theoretical model based on transition state theory for nonadiabatic processes is proposed here, which makes use of the adiabatic potential energy surfaces (PES) of reactants and products, as computed from high-level quantum mechanical methods, and a nonadiabatic transfer rate constant. It is shown that the rate of transfer depends on a geometrical distortion paramet…
Cationic Mn12 Single-Molecule Magnets and Their Polyoxometalate Hybrid Salts
2003
A carboxy-substituted alkylammonium salt, namely, (4-carboxybenzyl)tributylammonium hexafluorophosphate, ZHPF(6), was prepared and used as incoming carboxylate ligand in a ligand-exchange reaction with [Mn(12)O(12)(O(2)CCH(3))(16)(H(2)O)(4)] (1) to afford a new Mn(12) single-molecule magnet (SMM), [Mn(12)O(12)(Z)(16)(H(2)O)(4)][PF(6)](16) (2), bearing 16 cationic units appended in the periphery. This compound behaves as a single-molecule magnet, exhibiting an out-of-phase ac magnetic susceptibility chi' '(M) signal that shows a single maximum in the 3.1-5.4 K temperature range. The frequency dependence of the maximum follows an Arrhenius law, with an effective energy barrier for reorientati…
Collisional relaxation measurements on Pb+ hyperfine levels
1993
The time constants for population relaxation of optically pumped Pb+ ions in a Paul ion trap have been determined in a He buffer gas atmosphere with additional components of other gases. For the 6P1/2 ground state of Pb+ and an ion temperatur of 104 K we find cross sections of 0.72(0.33)·10−17 cm2; 0.59(0.38)·10−15 cm2; and 2.56(0.74)·10−14 cm2 for He, N2 and O2, respectively. The error includes an estimated 20% uncertaincy in the pressure calibration of a residual gas analyser.
Resonance ionization spectroscopy of thorium isotopestowards a laser spectroscopic identification of the low-lying 7.6 eV isomer of 229Th
2011
International audience; In-source resonance ionization spectroscopy was used to identify an efficient and selective three step excitation/ionization scheme of thorium, suitable for titanium:sapphire (Ti:sa) lasers. The measurements were carried out in preparation of laser spectroscopic investigations for an identification of the low-lying 229 m Th isomer predicted at 7.6 ± 0.5 eV above the nuclear ground state. Using a sample of 232 Th, a multitude of optical transitions leading to over 20 previously unknown intermediate states of even parity as well as numerous high-lying odd parity auto-ionizing states were identified. Level energies were determined with an accuracy of 0.06 cm −1 for inte…
Optical Shielding of Destructive Chemical Reactions between Ultracold Ground-State NaRb Molecules
2020
Polar quantum gases represent promising platforms for studying many-body physics and strongly correlated systems with possible applications e.g. in quantum simulation or quantum computation. Due to their large permanent electric dipole moment polar molecules in electric field exhibit strong long-range anisotropic dipole-dipole interactions (DDIs). The creation and trapping of ultracold dipolar diatomic molecules of various species are feasible in many experimental groups nowadays. However long time trapping is still a challenge even in the case of the so called nonreactive molecules which are supposed to be immune against inelastic collisions in their absolute ground state [1] . Various hyp…
Observation of a narrow inner-shell orbital transition in atomic erbium at 1299 nm
2021
We report on the observation and coherent excitation of atoms on the narrow inner-shell orbital transition, connecting the erbium ground state $[\mathrm{Xe}] 4f^{12} (^3\text{H}_6)6s^{2}$ to the excited state $[\mathrm{Xe}] 4f^{11}(^4\text{I}_{15/2})^05d (^5\text{D}_{3/2}) 6s^{2} (15/2,3/2)^0_7$. This transition corresponds to a wavelength of 1299 nm and is optically closed. We perform high-resolution spectroscopy to extract the $g_J$-factor of the $1299$-nm state and to determine the frequency shift for four bosonic isotopes. We further demonstrate coherent control of the atomic state and extract a lifetime of 178(19) ms which corresponds to a linewidth of 0.9(1) Hz. The experimental findi…
Full configuration interaction calculation of singlet excited states of Be3
2004
The full configuration interaction (FCI) study of the singlets vertical spectrum of the neutral beryllium trimer has been performed using atomic natural orbitals [3s2p1d] basis set. The FCI triangular equilibrium structure of the ground state has been used to calculate the FCI vertical excitation energies up to 4.8 eV. The FCI vertical ionization potential for the same geometry and basis set amounts to 7.6292 eV. The FCI dipole and quadrupole transition moments from the ground state are reported as well. The FCI electric quadrupole moment of the X (3)A(1) (') ground state has been also calculated with the same basis set (Theta(zz)=-2.6461 a.u., Theta(xx)=Theta(yy)=-1/2Theta(zz)). Twelve of …