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Expectation values and kinetic energy for vibrational-rotational levels of ground states of H2, HD, and D2
Results are presented on the relaxation and frequency shifts measured for the 0-0 transition of the ground state of Rb-85 at 3.03 GHz in various physical environments. These results include data on spin-exchange, buffer-gas, and wall interactions.
The interactions of a He atom with a heavier atom are examined for 26 different elements, which are consecutive members selected from three rows (Li - Ne, Na - Ar, and K,Ca, Ga - Kr) and column 12 (Zn,Cd) of the periodic table. Interaction energies are determined wing high-quality ab initio calculations for the states of the molecule that would be formed from each pair of atoms in their ground states. Potential energies are tabulated for a broad range of Interatomic separation distances. The results show, for example, that the energy of an alkali interaction at small separations is nearly the same as that of a rare-gas interaction with the same electron configuration for the dosed shells. Furthermore, the repulsive-range parameter for this region is very short compared to its length for the repulsion dominated by the alkali-valence electron at large separations (beyond about 3-4 a(sub 0)). The potential energies in the region of the van der Waals minimum agree well with the most accurate results available. The ab initio energies are applied to calculate scattering cross sections and obtain the collision integrals that are needed to determine transport properties to second order. The theoretical values of Li-He total scattering cross sections and the rare-gas atom-He transport properties agree well (to within about 1%) with the corresponding measured data. Effective potential energies are constructed from the ab initio energies; the results have been shown to reproduce known transport data and can be readily applied to predict unknown transport properties for like-atom interactions.
Abstract We present a self-consistent method based on first-principles calculations to determine the magnetic ground state of materials, regardless of their dimensionality. Our methodology is founded on satisfying the stability conditions derived from the linear spin wave theory (LSWT) by optimizing the magnetic structure iteratively. We demonstrate the effectiveness of our method by successfully predicting the experimental magnetic structures of NiO, FePS 3 , FeP, MnF 2 , FeCl 2 , and CuO. In each case, we compared our results with available experimental data and existing theoretical calculations reported in the literature. Finally, we discuss the validity of the method and the possible extensions.
Transient electron paramagnetic resonance (TREPR) spectroscopy has been used to probe photoinduced electron spin polarization in the recovered ground states of four radical-elaborated (CAT)Pt(bpy) donor-acceptor complexes (CAT = catechol; bpy = 4,4'-di-tert-butyl-2,2'-bipyridine). These complexes are comprised of one or two S = 1/2 nitronyl nitroxide radicals attached through different phenylethynyl bridges to the 3- or 3,6 positions of the CAT donor. In this paper, we demonstrate the effects of substitution patterns on the magnitude of the TREPR signal, thereby guiding future design principles for generating and understanding the origin of photoinduced electron spin polarization in these and related chromophores.
The equivalence of Pauli's ground-state-energy theorem and the virial theorem is demonstrated for a many-particle system interacting with an interparticle potential in d dimensions at zero and finite temperatures. Pauli's theorem has an integral form in which the variable is the coupling constant e-squared, while the virial theorem has a differential form in which the variable has the number density n. The essence of the equivalence proof consists in changing the variable from n to e-squared by noting the dependence of the excess free energy on dimensionless quantities for zero-temperature and classical cases.
A simple cell model is used to compute the ground-state energy and the volume-pressure relation for hcp He-4, in good agreement with experiments and with more sophisticated quantum mechanical calculations.
Large-scale calculations of the dissociative recombination cross sections and rates for the v = 0 level of the N2(+) ground state are reported, and the important role played by vibrationally excited Rydberg states lying both below and above the v = 0 level of the ion is demonstrated. The large-scale electronic wave function calculations were done using triple zeta plus polarization nuclear-centered-valence Gaussian basis sets. The electronic widths were obtained using smaller wave functions, and the cross sections were calculated on the basis of the multichannel quantum defect theory. The DR rate is calculated at 1.6 x 10 to the -7th x (Te/300) to the -0.37 cu cm/sec for Te in the range of 100 to 1000 K, and is found to be in excellent agreement with prior microwave afterglow experiments but in disagreement with recent merged beam results. It is inferred that the dominant mechanism for DR imparts sufficient energy to the product atoms to allow for escape from the Martian atmosphere.
Iron(IV)-oxo intermediates found in iron enzymes and artificial catalysts are competent for H atom abstraction in catalytic cycles. For S = 2 intermediates, both axial and equatorial approaches are well-established. The mechanism for S = 1 sites is not as well understood: an equatorial approach is more energetically favorable, and an axial approach requires crossing from the S = 1 to the S = 2 surface. Here, in this study, we use 1s2p resonant inelastic X-ray scattering (RIXS) and Fe L-edge X-ray absorption spectroscopy on the S = 1 [Fe IV O(TMC)(CH3CN)] 2+ and observe both S = 2 and S = 1 final states, which enables the experimental evaluation of the energetics of the axial and equatorial reactivity of an S = 1 Fe IV O center on its S = 2 vs S = 1 surface. The observation of S = 2 final states in the RIXS spectrum demonstrates significant S = 2 character spin–orbit mixed into the S = 1 ground state.
Global identities for delta functions, given by Hiller, Sucher and Feinberg (HSF) are applied to the calculation of the hyperfine structure (HFS) of the ground state of Li. It is shown that use of the HSF identity together with configuration interaction type wavefunctions can yield values of the HFS constant f which are comparable in accuracy to that obtained by Larsson with a 100-term Hylleraas-type wavefunction. The implications of this result for HFS calculations for atoms with many electrons are discussed.
Accurate values are presented for the fine-structure intervals in the 3P ground state of neutral atomic C-12 and C-13 as obtained from laser magnetic resonance spectroscopy. The rigorous analysis of C-13 hyperfine structure, the measurement of resonant fields for C-12 transitions at several additional far-infrared laser frequencies, and the increased precision of the C-12 measurements, permit significant improvement in the evaluation of these energies relative to earlier work. These results will expedite the direct and precise measurement of these transitions in interstellar sources and should assist in the determination of the interstellar C-12/C-13 abundance ratio.
We introduce the Aleppo spin ice geometry, another variation of decimated square ice patterns, which in contrast to similar systems previously studied, does not exhibit vertex frustration. Using synchrotron-based photoemission electron microscopy, we directly visualize low-energy states achieved after thermal annealing, in addition to temperature-dependent moment fluctuations. The results reveal the observation of ground state patterns and the absence of ergodicity-breaking dynamics. Our observations further confirm vertex frustration to be an important criterion for the emergence of ergodicity transitions.
Born-Mayer parameters simplifying computation of interatomic potential, tabulating numerical values for 104 mononuclear pairs of neutral ground state atoms
It is shown that if an upper bound to the false vacuum energy of the electroweak Higgs potential is satisfied, the true ground state of high-density matter is not nuclear matter, or even strange-quark matter, but rather a non-topological soliton where the electroweak symmetry is exact and the fermions are massless. This possibility is examined in the standard SU(3) sub C tensor product SU(2) sub L tensor product U(1) sub Y model. The bound to the false vacuum energy is satisfied only for a narrow range of the Higgs boson masses in the minimal electroweak model (within about 10 eV of its minimum allowed value of 6.6 GeV) and a somewhat wider range for electroweak models with a non-minimal Higgs sector.
Nonunitary state preparation protocols such as imaginary time evolution (ITE) offer substantial advantages relative to unitary ones, including the ability to prepare certain long-range correlated states more efficiently. Here, we ask whether such protocols are also robust to noise arising due to coupling to the environment. We consider a nonunitary ITE “circuit” subjected to a variety of noise models and investigate whether the resulting steady state remains in the same phase as the target state of the ITE at finite noise strength. Taking the one-dimensional quantum Ising model as a concrete example, we find that the ground-state order and associated phase transition persist in the presence of noise, provided the noise does not explicitly break the symmetry that protects the phase transition. That is, the noise must possess the protecting symmetry in a weak (or average) form. Our analysis is facilitated by a mapping to an effective Hamiltonian picture in a doubled Hilbert space. We discuss possible implications of these findings for quantum simulation on noisy quantum hardware. Published by the American Physical Society 2025
In view of the dependence of the transport properties of dilute monatomic gases on the two-body, atom-atom interaction potential, any one of four potential energy curves corresponding to the N2 molecule can be followed when two ground state N atoms interact. Transport collision integrals for the 1Sigma(+)g and 3Sigma(+)u states have been calculated by representing their potentials with the Hulburt-Hirschfelder (1941, 1961) potential. The 5Sigma(+)g state has a large local maximum requiring changes in a previously used computational procedure, and its potential has also been represented by a Hulburt-Hirschfelder potential. Collision integrals for the 7Sigma(+)u state have been obtained through the direct use of a recently proposed theoretical potential for this state. The collision integrals are compared with results gathered from previous studies.
Dissipative engineering is a powerful tool for quantum state preparation, and has drawn significant attention in quantum algorithms and quantum many-body physics in recent years. In this work, we introduce a novel approach using the Lindblad dynamics to efficiently prepare the ground state for general ab initio electronic structure problems on quantum computers, without variational parameters. These problems often involve Hamiltonians that lack geometric locality or sparsity structures, which we address by proposing two generic types of jump operators for the Lindblad dynamics. Type-I jump operators break the particle number symmetry and should be simulated in the Fock space. Type-II jump operators preserves the particle number symmetry and can be simulated more efficiently in the full configuration interaction space. For both types of jump operators, we prove that in a simplified Hartree-Fock framework, the spectral gap of our Lindbladian is lower bounded by a universal constant. For physical observables such as energy and reduced density matrices, the convergence rate of our Lindblad dynamics with Type-I jump operators remains universal, while the convergence rate with Type-II jump operators only depends on coarse grained information such as the number of orbitals and the number of electrons. To validate our approach, we employ a Monte Carlo trajectory-based algorithm for simulating the Lindblad dynamics for full ab initio Hamiltonians, demonstrating its effectiveness on molecular systems amenable to exact wavefunction treatment.
Photolysis in the vacuum ultraviolet results almost exclusively in the production of S(super-3)P atoms, which is in apparent violation of spin conservation. The threshold energy of incident photons required to produce fluorescence was used to calculate the bond dissociation energy (from the lowest vibrational level of the ground state), and the result agrees with the value previously derived from the photoionization of CS2. The fluorescence excitation spectrum shows peaks corresponding to Rydberg series I and II, indicating that the observed photodissociation of CS2 in the vacuum ultraviolet is mainly the result of predissociation from Rydberg states. The absorption coefficient of CS2 was measured in the region of 1200 to 1400 A.