Related papers: The empirical equilibrium structure of diacetylene
Submillimeter spectra of three isotopomers of propyne containing one $^{13}$C atom were recorded in natural isotopic composition in the region of 426 GHz to 785 GHz. Additional measurements were carried out near 110 GHz. Combining these…
In this paper, we extend a method recently reported [Phys. Rev. E 87, 042921 (2012)] for the calculation of the eigestates of classically highly chaotic systems to cases of mixed dynamics, i.e. those presenting regular and irregular motions…
We apply a general first-principles approach to derive the phase diagram of metallic Lithium at ambient pressure between 0 and 350 K, including identification of candidate phases. We use ab initio random structure searching (AIRSS) to…
Non-relativistic conformally invariant systems in a rotating cosmic string (conical) spacetime are analyzed at the classical and quantum levels by means of the gravitoelectromagnetic interpretation of the background. Solutions of the…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
We show that a vibrational interpretation and good U(5) symmetry are maintained for the majority of low-lying normal states in $^{110,112,114,116}$Cd isotopes, consistent with the empirical data. The observed deviations from this paradigm…
The dynamics of an ensemble of bistable elements with global time-delayed coupling under the influence of noise is studied analytically and numerically. Depending on the noise level the system undergoes ordering transitions and demonstrates…
We present the first single-reference calculations of the atomic axial tensors (AATs) using wave-function-based methods including dynamic electron correlation effects using second-order M{\o}ller-Plesset perturbation theory (MP2) and…
Periodic quantum oscillations of a rectified dc voltage Vdc(B) vs the perpendicular magnetic field B were measured near the critical temperature Tc in a single superconducting aluminum almost symmetric ring (without specially created…
We study a class of elastic systems described by a (hyperbolic) partial differential equation. Our working example is the equation of a vibrating string subject to linear disturbance. The main goal is to establish conditions for…
Experimental results from literature show equidistant energy levels in thin Bi films on surfaces, suggesting a harmonic oscillator description. Yet this conclusion is by no means imperative, especially considering that any measurement only…
A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both…
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…
We develop a fully quantum mechanical methodology to describe the static properties and the dynamics of a single anharmonic vibrational mode interacting with a quantized infrared cavity field in the strong and ultrastrong coupling regimes.…
In Phys. Rev. A 70, 032104 (2004), M. Montesinos and G. F. Torres del Castillo consider various symplectic structures on the classical phase space of the two-dimensional isotropic harmonic oscillator. Using Dirac's quantization condition,…
High-quality nanomechanical oscillators can sensitively probe force, mass, or displacement in experiments bridging the gap between the classical and quantum domain. Dynamics of these stochastic systems is inherently determined by the…
In this work the investigation of hadronic structures with the help of the harmonic quarks is prolonged. The harmonic quark model is good at describing the meson structures and the baryon excitations to resonances, in particular…
We revisit the quantum-mechanical two-dimensional harmonic oscillator with an electric field confined to a circular box of impenetrable walls. In order to obtain the energy spectrum we resort to the Rayleigh-Ritz method with polynomial and…
In this work, we present the first derivation and implementation of analytic gradient methods for the computation of the atomic axial tensors (AATs) required for simulations of vibrational circular dichroism (VCD) spectra using…
A symmetry preserving framework for the study of continuum Quantum Chromodynamics (QCD) is obtained from a truncated solution of the QCD equations of motion or QCD's Dyson-Schwinger equations (DSEs). A nonperturbative solution of the DSEs…