Search results for "Ground state"
showing 10 items of 928 documents
GERMANIUM DICARBIDE: EVIDENCE FOR A T−SHAPED GROUND STATE STRUCTURE
2017
The equilibrium structure of germanium dicarbide GeC2 has been an open question since the late 1950s. Although most high-level quantum calculations predict an L-shaped geometry, a T-shaped or even a linear geometry cannot be ruled out because of the very flat potential energy surface. By recording the rotational spectrum of this dicarbide using sensitive microwave and millimeter techniques, we unambiguously establish that GeC2 adopts a vibrationally averaged T-shaped structure in its ground state. From analysis of 14 isotopologues, a precise r0 structure has been derived, yielding a Ge–C bond length of 1.952(1) A and an apex angle of 38.7(2)°.
Synthesis, crystal structure and magnetic properties of the complex [ReCl3(tppz)]·MeCN
2015
The reaction of the starting materials [ReIIICl3(MeCN)(PPh3)2] or [ReVOCl3(PPh3)2] with 2,3,5,6-tetrakis(2-pyridyl)pyrazine (tppz) in acetonitrile yielded the Re(III) complex [ReCl3(tppz)]·MeCN (1). This complex crystallizes in the monoclinic space group P21/n and its crystal structure consists of neutral mononuclear entities with meridional geometry of the chloride ligands, and the six-coordination of the Re(III) ion being completed by the tridentate tppz ligand. Each metal centre exhibits a highly distorted octahedral coordination with Re–Cl and Re–Ntppz bond lengths covering the ranges 2.3590(9)–2.3606(8) and 1.971(2)–2.096(2) A, respectively. The magnetic properties of 1 have been inves…
Increasing the nuclearity and spin ground state in a new family of ferromagnetically-coupled {Ni10} disk-like complexes bearing exclusively end-on br…
2018
The synthesis of a new family of ferromagnetically-coupled {Ni10} clusters counterbalanced by various [Ln(NO3)5]2− ions is herein described. The resulting compounds are organic chelate-free and the metal ions are exclusively bridged by end-on azido ligands to stabilize a beautiful disk-like topology reminiscent of the structure of the brucite mineral.
Theoretical study of the low‐lying states of trans‐1,3‐butadiene
1992
We present extensive ab initio calculations on the low‐lying electronic states of trans‐1,3‐butadiene within the multireference configuration interaction (MRCI) framework by selecting the configurations with a perturbative criterion. The X 1Ag ground state and 1 3Bu, 1 3Ag, 2 1Ag, and 1 1Bu valence excited states have been calculated at a fixed geometry. The results obtained are in good agreement with previous experimental and calculated values, and could help to understand polyene spectroscopy, photochemistry, and photophysics. The advantages of a MRCI method where the most important contributions to the total MRCI wave function, perturbatively selected, are treated variationally, and the …
Proton-neutron pairing correlations in the self-conjugate nucleus 42Sc
2021
Collinear laser spectroscopy of the N=Z=21 self-conjugate nucleus 42Sc has been performed at the JYFL IGISOL IV facility in order to determine the change in nuclear mean-square charge radius between the Iπ=0+ ground state and the Iπ=7+ isomer via the measurement of the 42g,42mSc isomer shift. New multi-configurational Dirac-Fock calculations for the atomic mass shift and field shift factors have enabled a recalibration of the charge radii of the 42−46Sc isotopes which were measured previously. While consistent with the treatment of proton-neutron, proton-proton and neutron-neutron pairing on an equal footing, the reduction in size for the isomer is observed to be of a significantly larger m…
Molecular orbital studies on the mechanism of catalytic isomerization of xylenes II. The photochemical process
1981
Abstract The feasibility of an intermediate step in the mechanism of photochemical isomerization of xylenes in acidic media is explored by using CNDO molecular orbital methods. Along the reaction path from 2,6-dimethylbenzenium ion to dimethylbicyclo[3.1.0]hexenyl cation, the energy surfaces for this intermediate step have been drawn both for the first singlet S1 and triplet T1 excited states. The energies of these excited states have been calculated by adding to the ground-state energy calculated by CNDO/2 method the excitation energy calculated by CNDO/S-CI method. An optimization of the saddle point energy is achieved by introducing the angle between methyl groups and the ring plane as a…
Shaping of a ground state rotational wavepacket by frequency-chirped pulses
2001
0953-4075; A coherent rotational superposition state is produced in the ground vibronic level of N2 through the interaction of the molecule with the electric field vector of a nonresonant laser pulse. This rotational wavepacket is shaped with a linear frequency chirp of the laser field. The structural shape of the rotational coherences shows a strong dependence with the frequency-chirp amplitude. A comparison with a theoretical model allows the interpretation of the observed effects in terms of dephasing of the wavepacket induced by the laser phase distortion. Application of the presented results to the phase characterization of short XUV pulses is suggested.
Thermal entanglement of a spin-1/2 Ising–Heisenberg model on a symmetrical diamond chain
2011
International audience; The entanglement quantum properties of a spin-1/2 Ising-Heisenberg model on a symmetrical diamond chain were analyzed. Due to the separable nature of the Ising-type exchange interactions between neighboring Heisenberg dimers, calculation of the entanglement can be performed exactly for each individual dimer. Pairwise thermal entanglement was studied in terms of the isotropic Ising-Heisenberg model and analytical expressions for the concurrence (as a measure of bipartite entanglement) were obtained. The effects of external magnetic field H and next-nearest neighbor interaction J(m) between nodal Ising sites were considered. The ground state structure and entanglement …
Effect of electron-withdrawing substituents on the electrophilicity of carbonyl carbons
2005
Indexación: Scopus The substituent effects on the carbonyl carbon atom for a series of twelve substituted phenyl acetates have been rationalized using a global electrophilicity index. This index is linearly correlated with the experimental reaction rate coefficients. We found that, in contrast to the proposed interpretation based on experimental 13C NMR chemical shifts and ground state destabilization calculations, the electrophilicity of carbonyl compounds increases due to the effect promoted by electron-withdrawing groups in these systems. https://www.sciencedirect.com/science/article/pii/S0040402004018046?via%3Dihub
Reversible switching of the electronic ground state in a pentacoordinated Cu(ii) complex.
2013
International audience; An easy reversible switching of the electronic ground state in a pentacoordinated copper(ii) complex is reported for the first time. The simple protonation of a carboxylic group in a Cu(ii) complex with a {dx(2)-y(2)}(1) electronic configuration leads to a flip of the ground electronic configuration from {dx(2)-y(2)}(1) to {dz(2)}(1) in the metal ion.