Search results for "Coupling"
showing 10 items of 1862 documents
A microscopic N N → N N*(1440) potential
2004
By means of a NN → N N* (1440) transition potential derived in a parameter-free way from a quark-model based N N potential, we determine simultaneously the πN N*(1440) and σ N N* (1440) coupling constants. We also present a study of the target Roper excitation diagram contributing to the p(d,d’) reaction.
Domain Wall Renormalization Group Study of XY Model with Quenched Random Phase Shifts
2002
The XY model with quenched random disorder is studied by a zero temperature domain wall renormalization group method in 2D and 3D. Instead of the usual phase representation we use the charge (vortex) representation to compute the domain wall, or defect, energy. For the gauge glass corresponding to the maximum disorder we reconfirm earlier predictions that there is no ordered phase in 2D but an ordered phase can exist in 3D at low temperature. However, our simulations yield spin stiffness exponents $\theta_{s} \approx -0.36$ in 2D and $\theta_{s} \approx +0.31$ in 3D, which are considerably larger than previous estimates and strongly suggest that the lower critical dimension is less than thr…
A line-shape analysis for spin-1 NMR signals
1997
An analytic model of the deuteron absorption function has been developed and is compared to experimental NMR signals of deuterated butanol obtained at the SMC experiment in order to determine the deuteron polarization. The absorption function model includes dipolar broadening and a frequency-dependent treatment of the intensity factors. The high-precision TE signal data available are used to adjust the model for Q-meter distortions and dispersion effects. Once the Q-meter adjustment is made, the enhanced polarizations determined by the asymmetry and TE-calibration methods compare well within the accuracy of each method. In analyzing the NMR signals, the quadrupolar coupling constants could …
Strong-coupling expansion for the anharomonic oscillators −d2/dx 2+x 2+λx 2N
1992
A perturbation expansion based on a modified and scaled harmonic oscillator combined with Pade extrapolation techniques has been used to determine the expansion of the ground-state energy in fractional and negative powers of the coupling constant, valid for large values of λ.
Simulated annealing with restrained molecular dynamics using a flexible restraint potential: Theory and evaluation with simulated NMR constraints
1996
A new functional representation of NMR-derived distance constraints, the flexible restraint potential, has been implemented in the program CONGEN (Bruccoleri RE, Karplus M, 1987, Biopolymers 26:137-168) for molecular structure generation. In addition, flat-bottomed restraint potentials for representing dihedral angle and vicinal scalar coupling constraints have been introduced into CONGEN. An effective simulated annealing (SA) protocol that combines both weight annealing and temperature annealing is described. Calculations have been performed using ideal simulated NMR constraints, in order to evaluate the use of restrained molecular dynamics (MD) with these target functions as implemented i…
Role of Disorder on the Dynamics of a Nonlinear Model for DNA Thermal Denaturation
1992
The dynamics of thermal denaturation of DNA is a good example in which nonlinearity coexits with disorder. The amplitude of the motions is so high that bonds break and the base sequence is inhomogeneous since it contains the genetic code. Using a simple nonlinear model, we study the role of local inhomogeneities or of extended disorder on the dynamics of the localized excitations and on the denaturation rate by numerical simulations at constrained temperature. Approximate analytical results are obtained for the trapping of the breatherlike excitations by isolated defects and the statistical mechanics of the disordered molecule.
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.