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Results for “adiabatic approximation”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3
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DOE OSTI2015

Communication: Creation of molecular vibrational motions via the rotation-vibration coupling

Building on recent advances in the rotational excitation of molecules, we show how the effect of rotation-vibration coupling can be switched on in a controlled manner and how this coupling unfolds in real time after a pure rotational excitation. We present the first examination of the vibrational motions which can be induced via the rotation-vibration coupling after a pulsed rotational excitation. A time-dependent quantum wave packet calculation for the HF molecule shows how a slow (compared to the vibrational period) rotational excitation leads to a smooth increase in the average bond length whereas a fast rotational excitation leads to a non-stationary vibrational motion. As a result, under field-free postpulse conditions, either a stretched stationary bond or a vibrating bond can be created due to the coupling between the rotational and vibrational degrees of freedom. The latter corresponds to a laser-induced breakdown of the adiabatic approximation for rotation-vibration coupling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Radial variation of the solar wind proton temperature: Heat flow or addition?

The proton temperature profile of the asymptotic solar wind plasma can be modified by four different physical effects: PdV work, external heat deposition, ΔQ, divergence of heat, ∇⋅q, and collisional energy exchange with other species in the plasma. Suggestions in the literature that ΔQ heating is “required” to explain the proton profile have often been deduced while neglecting q{sub p} and energy exchange. Despite the adiabatic approximation q{sub p}=0 having no rigorous justification in low-density plasmas, the simultaneous neglect of energy exchange unnaturally forces the “need” for ΔQ to balance adiabatic cooling caused by the wind’s expansion. In this paper, the asymptotic wind proton heat flux is determined which balances the inner Heliosphere’s steady state entropy equation for the protons, ignoring heat addition and energy exchange. The solutions of the energy equation recover both the power-law trend and amplitude of the 5 year averaged Helios temperature profiles that were segregated by speed. The dimensionless skewness S of the heat flow is empirically shown to scale for all wind states below 600 km s{sup −1} as if it were equal to the Knudsen number determined by Coulomb collisions, a relation that is rigorously demonstrated for an infinitesimal Knudsen number, bridging the unusual adiabatic protons for U≃250 km s{sup −1} and the higher speed states of the winds that remain hotter over a wider radial domain. Higher speed states (U>650 km s{sup −1}) may require additional scattering beyond what Coulomb effects can provide, although the averaged profiles for these speeds are not as accurate as those below 600 km s{sup −1}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

The exact wavefunction factorization of a vibronic coupling system

We investigate the exact wavefunction as a single product of electronic and nuclear wavefunction for a model conical intersection system. Exact factorized spiky potentials and nodeless nuclear wavefunctions are found. The exact factorized potential preserves the symmetry breaking effect when the coupling mode is present. Additionally nodeless wavefunctions are found to be closely related to the adiabatic nuclear eigenfunctions. This phenomenon holds even for the regime where the non-adiabatic coupling is relevant, and sheds light on the relation between the exact wavefunction factorization and the adiabatic approximation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

EVIDENCE FOR QUASI-ADIABATIC MOTION OF CHARGED PARTICLES IN STRONG CURRENT SHEETS IN THE SOLAR WIND

We investigate quasi-adiabatic dynamics of charged particles in strong current sheets (SCSs) in the solar wind, including the heliospheric current sheet (HCS), both theoretically and observationally. A self-consistent hybrid model of an SCS is developed in which ion dynamics is described at the quasi-adiabatic approximation, while the electrons are assumed to be magnetized, and their motion is described in the guiding center approximation. The model shows that the SCS profile is determined by the relative contribution of two currents: (i) the current supported by demagnetized protons that move along open quasi-adiabatic orbits, and (ii) the electron drift current. The simplest modeled SCS is found to be a multi-layered structure that consists of a thin current sheet embedded into a much thicker analog of a plasma sheet. This result is in good agreement with observations of SCSs at ∼1 au. The analysis of fine structure of different SCSs, including the HCS, shows that an SCS represents a narrow current layer (with a thickness of ∼10{sup 4} km) embedded into a wider region of about 10{sup 5} km, independently of the SCS origin. Therefore, multi-scale structuring is very likely an intrinsic feature of SCSs in the solar wind.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

The Berry phase and the phase of the determinant

We show that under very general assumptions the adiabatic approximation of the phase of the zeta-regularized determinant of the imaginary-time Schrödinger operator with periodic Hamiltonian is equal to the Berry phase.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Effect of the Pauli exclusion principle and the polarization of nuclei on the potential of their interaction for the example of the {sup 16}O+{sup 16}O system

On the basis of the energy-density method, the effect of simultaneously taking into account the Pauli exclusion principle and the monopole and quadrupole polarizations of interacting nuclei on their interaction potential is considered for the example of the {sup 16}O + {sup 16}O system by using the wave function for the two-center shell model. The calculations performed in the adiabatic approximation reveal that the inclusion of the Pauli exclusion principle and the polarization of interacting nuclei, especially their quadrupole polarization, has a substantial effect on the potential of the nucleus-nucleus interaction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

A simple formula for the third integral of motion of disk-crossing stars in the galaxy

We present a simple analytical formula for an approximated third integral of motion associated with nearly equatorial orbits in the Galaxy: I{sub 3}=ZΣ{sub I}{sup 1/3}, where Z(R) is the vertical amplitude of the orbit at galactocentric distance R and Σ {sub I}(R) is the integrated dynamical surface mass density of the disk, a quantity which has recently become measurable. We also suggest that this relation is valid for disk-crossing orbits in a wide variety of axially symmetric galactic models, which range from razor-thin disks to disks with non-negligible thickness, whether or not the system includes bulges and halos. We apply our formalism to a Miyamoto-Nagai model and to a realistic model for the Milky Way. In both cases, the results provide fits for the shape of nearly equatorial orbits which are better than the corresponding curves obtained by the usual adiabatic approximation when the orbits have vertical amplitudes comparable to the disk's scale height. We also discuss the role of this approximate third integral of motion in modified theories of gravity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

The adiabatic phase mixing and heating of electrons in Buneman turbulence

The nonlinear development of the strong Buneman instability and the associated fast electron heating in thin current layers with Ω{sub e}/ω{sub pe}<1 is explored. Phase mixing of the electrons in wave potential troughs and a rapid increase in temperature are observed during the saturation of the instability. We show that the motion of trapped electrons can be described using a Hamiltonian formalism in the adiabatic approximation. The process of separatrix crossing as electrons are trapped and de-trapped is irreversible and guarantees that the resulting electron energy gain is a true heating process.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Dinuclear systems in complete fusion reactions

Formation and evolution of dinuclear systems in reactions of complete fusion are considered. Based on the dinuclear system concept, the process of compound nucleus formation is studied. Arguments confirming the validity of this concept are given. The main problems of describing the complete fusion in adiabatic approximation are listed. Calculations of evaporation residue cross sections in complete fusion reactions leading to formation of superheavy nuclei are shown. Isotopic trends of the cross sections of heavy nuclei formation in complete fusion reactions are considered.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

A generalized Uhlenbeck and Beth formula for the third cluster coefficient

Relatively recently (Amaya-Tapia et al., 2011), we presented a formula for the evaluation of the third Bose fugacity coefficient–leading to the third virial coefficient–in terms of three-body eigenphase shifts, for particles subject to repulsive forces. An analytical calculation for a 1-dim. model, for which the result is known, confirmed the validity of this approach. We now extend the formalism to particles with attractive forces, and therefore must allow for the possibility that the particles have bound states. We thus obtain a true generalization of the famous formula of Uhlenbeck and Beth (Uhlenbeck and Beth, 1936; Beth and Uhlenbeck, 1937) and of Gropper (Gropper, 1936, 1937) for the second virial. We illustrate our formalism by a calculation, in an adiabatic approximation, of the third cluster in one dimension, using McGuire’s model as in our previous paper, but with attractive forces. The inclusion of three-body bound states is trivial; taking into account states having asymptotically two particles bound, and one free, is not.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Absorption of Far-Infrared Radiation in Ge/Si Quantum Dots

The experimental and theoretical results of studies of optical absorption in doped Ge/Si quantumdot structures in the far-infrared region, corresponding to the energies of transitions of holes from the ground state to the lowest excited size-quantization state, are reported. An analytical theory of the size quantization of holes in a lens-shaped quantum dot is developed in the context of the adiabatic approximation with consideration for pair Coulomb interaction. It is shown that the interaction has no effect on the frequencies of lower interlevel resonances. This fact is representative of generalized Kohn’s theorem satisfied due to the specific geometric shape of the quantum dot. The experimental and theoretical values of the transition energies are in good agreement.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Communication: The influence of vibrational parity in chiral photoionization dynamics

A pronounced vibrational state dependence of photoelectron angular distributions observed in chiral photoionization experiments is explored using a simple, yet realistic, theoretical model based upon the transiently chiral molecule H{sub 2}O{sub 2}. The adiabatic approximation is used to separate vibrational and electronic wavefunctions. The full ionization matrix elements are obtained as an average of the electronic dipole matrix elements over the vibrational coordinate, weighted by the product of neutral and ion state vibrational wavefunctions. It is found that the parity of the vibrational Hermite polynomials influences not just the amplitude, but also the phase of the transition matrix elements, and the latter is sufficient, even in the absence of resonant enhancements, to account for enhanced vibrational dependencies in the chiral photoionization dynamics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Nuclear velocity perturbation theory for vibrational circular dichroism: An approach based on the exact factorization of the electron-nuclear wave function

The nuclear velocity perturbation theory (NVPT) for vibrational circular dichroism (VCD) is derived from the exact factorization of the electron-nuclear wave function. This new formalism offers an exact starting point to include correction terms to the Born-Oppenheimer (BO) form of the molecular wave function, similar to the complete-adiabatic approximation. The corrections depend on a small parameter that, in a classical treatment of the nuclei, is identified as the nuclear velocity. Apart from proposing a rigorous basis for the NVPT, we show that the rotational strengths, related to the intensity of the VCD signal, contain a new contribution beyond-BO that can be evaluated with the NVPT and that only arises when the exact factorization approach is employed. Numerical results are presented for chiral and non-chiral systems to test the validity of the approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Quantum-mechanical approach to predissociation of water dimers in the vibrational adiabatic representation: Importance of channel interactions

The results of application of the quantum-mechanical adiabatic theory to vibrational predissociation (VPD) of water dimers, (H{sub 2}O){sub 2} and (D{sub 2}O){sub 2}, are presented. We consider the VPD processes including the totally symmetric OH mode of the dimer and the bending mode of the fragment. The VPD in the adiabatic representation is induced by breakdown of the vibrational adiabatic approximation, and two types of nonadiabatic coupling matrix elements are involved: one provides the VPD induced by the low-frequency dissociation mode and the other provides the VPD through channel interactions induced by the low-frequency modes. The VPD rate constants were calculated using the Fermi golden rule expression. A closed form for the nonadiabatic transition matrix element between the discrete and continuum states was derived in the Morse potential model. All of the parameters used were obtained from the potential surfaces of the water dimers, which were calculated by the density functional theory procedures. The VPD rate constants for the two processes were calculated in the non-Condon scheme beyond the so-called Condon approximation. The channel interactions in and between the initial and final states were taken into account, and those are found to increase the VPD rates by 3(1) orders of magnitude for the VPD processes in (H{sub 2}O){sub 2} ((D{sub 2}O){sub 2}). The fraction of the bending-excited donor fragments is larger than that of the bending-excited acceptor fragments. The results obtained by quantum-mechanical approach are compared with both experimental and quasi-classical trajectory calculation results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Tunneling splitting in double-proton transfer: Direct diagonalization results for porphycene

Zero-point and excited level splittings due to double-proton tunneling are calculated for porphycene and the results are compared with experiment. The calculation makes use of a multidimensional imaginary-mode Hamiltonian, diagonalized directly by an effective reduction of its dimensionality. Porphycene has a complex potential energy surface with nine stationary configurations that allow a variety of tunneling paths, many of which include classically accessible regions. A symmetry-based approach is used to show that the zero-point level, although located above the cis minimum, corresponds to concerted tunneling along a direct trans − trans path; a corresponding cis − cis path is predicted at higher energy. This supports the conclusion of a previous paper [Z. Smedarchina, W. Siebrand, and A. Fernández-Ramos, J. Chem. Phys. 127, 174513 (2007)] based on the instanton approach to a model Hamiltonian of correlated double-proton transfer. A multidimensional tunneling Hamiltonian is then generated, based on a double-minimum potential along the coordinate of concerted proton motion, which is newly evaluated at the RI-CC2/cc-pVTZ level of theory. To make it suitable for diagonalization, its dimensionality is reduced by treating fast weakly coupled modes in the adiabatic approximation. This results in a coordinate-dependent mass of tunneling, which is included in a unique Hermitian form into the kinetic energy operator. The reduced Hamiltonian contains three symmetric and one antisymmetric mode coupled to the tunneling mode and is diagonalized by a modified Jacobi-Davidson algorithm implemented in the Jadamilu software for sparse matrices. The results are in satisfactory agreement with the observed splitting of the zero-point level and several vibrational fundamentals after a partial reassignment, imposed by recently derived selection rules. They also agree well with instanton calculations based on the same Hamiltonian.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Photodissociation of HCN and HNC isomers in the 7-10 eV energy range

The ultraviolet photoabsorption spectra of the HCN and HNC isomers have been simulated in the 7-10 eV photon energy range. For this purpose, the three-dimensional adiabatic potential energy surfaces of the 7 lowest electronic states, and the corresponding transition dipole moments, have been calculated, at multireference configuration interaction level. The spectra are calculated with a quantum wave packet method on these adiabatic potential energy surfaces. The spectra for the 3 lower excited states, the dissociative electronic states, correspond essentially to predissociation peaks, most of them through tunneling on the same adiabatic state. The 3 higher electronic states are bound, hereafter electronic bound states, and their spectra consist of delta lines, in the adiabatic approximation. The radiative lifetime towards the ground electronic states of these bound states has been calculated, being longer than 10 ns in all cases, much longer that the characteristic predissociation lifetimes. The spectra of HCN is compared with the available experimental and previous theoretical simulations, while in the case of HNC there are no previous studies to our knowledge. The spectrum for HNC is considerably more intense than that of HCN in the 7-10 eV photon energy range, which points to a higher photodissociation rate for HNC, compared to HCN, in astrophysical environments illuminated by ultraviolet radiation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Critical stability of almost adiabatic convection in a rapidly rotating thick spherical shell

In this work, the convection equations in the almost adiabatic approximation is studied for which the choice of physical parameters is primarily based on possible applications to the hydrodynamics of the deep interiors of the Earth and planets and moons of the terrestrial group. The initial system of partial differential equations (PDEs) was simplified to a single second-order ordinary differential equation for the pressure or vertical velocity component to investigate the linear stability of convection. The critical frequencies, modified Rayleigh numbers, and distributions of convection are obtained at various possible Prandtl numbers and in different thick fluid shells. An analytical WKB-type solution was obtained for the case when the inner radius of the shell is much smaller than the outer radius and convective sources are concentrated along the inner boundary.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Response calculations based on an independent particle system with the exact one-particle density matrix: Polarizabilities

Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the system: the phase of the natural orbitals [K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, Phys. Rev. Lett. 105, 013002 (2010); K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 133, 174119 (2010)]. In this article we will show in detail how the frequency-dependent response equations give the proper static limit (ω → 0), including the perturbation in the chemical potential, which is required in static response theory to ensure the correct number of particles. Additionally we show results for the polarizability for H{sub 2} and compare the performance of two different two-electron functionals: the phase-including Löwdin–Shull functional and the density matrix form of the Löwdin–Shull functional.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗