Search results for "coupling constant"
showing 10 items of 262 documents
Quantum chemical calculations of formyl radicals
1975
The ground state (2 A′) of the fluoroformyl radical, FCO, has been investigated by the unrestricted Hartree-Fock method. Pulay's force method for open-shell systems has been applied to calculate the complete quadratic force field and the diagonal cubic force constants. The force relaxation method has been used to determine the equilibrium geometry of FCO: . Adjusting the diagonal force constants to the observed vibrational frequencies of 19F12C16O and taking the values for the off-diagonal force constants from the UHF calculations, the force field of FCO is found to be: . This force field is compared with experiment and with the force fields of HCO, H2CO, and F2CO. The ground state of the F…
Pentaquark decay width in QCD sum rules
2005
In a diquark-diquark-antiquark picture of the pentaquark we study the decay $\Theta \rightarrow K^{+} n$ within the framework of QCD sum rules. After evaluation of the relevant three-point function, we extract the coupling $g_{\Theta nK}$ which is directly related to the pentaquark width. Restricting the decay diagrams to those with color exchange between the meson-like and baryon-like clusters reduces the coupling constant by a factor of four. Whereas a small decay width might be possible for a positive parity pentaquark, it seems difficult to explain the measured width for a pentaquark with negative parity.
Spectroscopic analysis of vibronic relaxation pathways in molecular spin qubit [Ho(W5O18)2]9−: sparse spectra are key
2021
Molecular vibrations play a key role in magnetic relaxation processes of molecular spin qubits as they couple to spin states, leading to the loss of quantum information. Direct experimental determination of vibronic coupling is crucial to understand and control the spin dynamics of these nano-objects, which represent the limit of miniaturization for quantum devices. Herein, we measure the vibrational properties of the molecular spin qubit $[$Ho(W$_5$O$_{18}$)$_2]^{9-}$ by means of magneto-infrared spectroscopy. Our results allow us to unravel the vibrational decoherence pathways in combination with $ab$ $initio$ calculations including vibronic coupling. We observe field-induced spectral cha…
A statistical study of the additivity of substituent effects on the5J(HH) long-range coupling constant of the formyl proton in substituted benzaldehy…
1982
The additivity of chloro and hydroxy substituent effects on the formyl proton spin-spin coupling constants with the meta ring proton, 5J(HH), has been tested with 15 chlorinated benzaldehydes and hydroxybenzaldehydes by multiple linear regression analysis. No general additivity rule was detected with whole data. Using benzaldehyde as the reference substance, a good correlation was achieved for p-hydroxybenzaldehydes. The same reference compound was not suitable for o-hydroxy derivatives; a much better correlation was observed using o-hydroxybenzaldehyde as a reference compound in the latter case.
Global nuclear structure aspects of tensor interaction
2008
A direct fit of the isoscalar spin-orbit and both isoscalar and isovector tensor coupling constants to the f5/2-f7/2 SO splittings in 40Ca, 56Ni, and 48Ca requires: (i) a significant reduction of the standard isoscalar spin-orbit strength and (ii) strong attractive tensor coupling constants. The aim of this paper is to address the consequences of these strong attractive tensor and weak spin-orbit fields on total binding energies, two-neutron separation energies and nuclear deformability.
Prediction of water's isotropic nuclear shieldings and indirect nuclear spin–spin coupling constants (SSCCs) using correlation‐consistent and polariz…
2009
Density functional theory (DFT) was used to estimate water's isotropic nuclear shieldings and indirect nuclear spin-spin coupling constants (SSCCs) in the Kohn-Sham (KS) complete basis set (CBS) limit. Correlation-consistent cc-pVxZ and cc-pCVxZ (x = D, T, Q, 5, and 6), and their modified versions (ccJ-pVxZ, unc-ccJ-pVxZ, and aug-cc-pVTZ-J) and polarization-consistent pc-n and pcJ-n (n = 0, 1, 2, 3, and 4) basis sets were used, and the results fitted with a simple mathematical formula. The performance of over 20 studied density functionals was assessed from comparison with the experiment. The agreement between the CBS DFT-predicted isotropic shieldings, spin-spin values, and the experimenta…
Energy landscape properties studied using symbolic sequences
2006
We investigate a classical lattice system with $N$ particles. The potential energy $V$ of the scalar displacements is chosen as a $\phi ^4$ on-site potential plus interactions. Its stationary points are solutions of a coupled set of nonlinear equations. Starting with Aubry's anti-continuum limit it is easy to establish a one-to-one correspondence between the stationary points of $V$ and symbolic sequences $\bm{\sigma} = (\sigma_1,...,\sigma_N)$ with $\sigma_n=+,0,-$. We prove that this correspondence remains valid for interactions with a coupling constant $\epsilon$ below a critical value $\epsilon_c$ and that it allows the use of a ''thermodynamic'' formalism to calculate statistical prope…
13C nuclear magnetic resonance study of some phosphinolipids: Assignments and conformational studies
1989
13C chemical shifts and 31P, 13C spin-spin coupling constants are reported for six model phosphinates and eight synthetic phosphinolipids. The complex spectra of the synthetic phosphinolipids could be assigned from increments and couplings derived from the model compounds. Based on these investigations the 3J(PC) couplings of 7–15 Hz indicate a preferential trans orientation of the respective head-group carbon relative to the phosphorus. This behaviour is similar to that of natural phosphatidylcholine lipids.
17O NMR and molecular mechanical studies of arylmethylenemalonaldehydes
1990
The 17O NMR spectra of six different arylmethylenemalonaldehydes were measured for various solvents and temperatures. The 17O NMR chemical shifts and line widths of the carbonyl oxygens of the malonaldehyde fragment show a clear variation in the series of monoaryl compounds studied. The differences between the 17O NMR chemical shifts of the formyl oxygens correlate well with two conformationally dependent 1H–1H and 1H–13C coupling constants for the same compounds. Molecular mechanical calculations were also performed in order to relate the present data with the conformational preferences of the malonaldehyde fragment of the arylmethylenemalonaldehydes.
The route to high accuracy in ab initio calculations of Cu quadrupole-coupling constants.
2012
We report nonrelativistic and scalar-relativistic coupled-cluster calculations of the copper quadrupole-coupling constants for eleven small copper-containing compounds. It is shown to be necessary to treat both electron-correlation and scalar-relativistic effects on the same footing even for a qualitatively correct description, because both effects are significant and are strongly coupled in the case of Cu electric-field gradients. We show that the three scalar-relativistic schemes employed in the present study--the leading order of direct perturbation theory, the spin-free exact two-component theory in its one-electron variant, and the spin-free Dirac-Coulomb approach--provide accurate tre…