Extended perturbation formulae for Jahn-Teller molecules

The effect of the Jahn-Teller interaction on a symmetric top molecule with a threefold axis of symmetry in a ^2S + 1E state has been investigated by perturbation theory. Contributions up to sixth order are included. Explicit formulae for various quantities have been derived on the assumption that there is only one Jahn-Teller active mode of vibration; both linear and quadratic Jahn-Teller interactions are considered. The quantities concerned are (i) the vibronic energy levels, (ii) the orbital quenching factor d_t, (iii) the correction to the A-rotational constant, (iv) the correction to the spin-spin dipolar coupling term, and (v) the correction to the spin-rotation coupling constant ε_aa. Because the perturbation expansion converges slowly, the results are only applicable to molecules subject to a weak Jahn-Teller effect. There are several examples of this type of molecule which have been studied experimentally.     

Inclusion of the Δ resonance in the optical potential between two nuclei and its application to medium energy12C-12C scattering

An energy dependent complex optical potential between two nuclei is calculated from the potential energy density for two colliding nuclear matters generated by solving the Bethe-Goldstone equation in whichNΔ and ΔΔ channels are explicitly coupled to theNN channel. By adding the contributions from the third and fourth order ring diagrams and the relativistic correction to the calculated potential energy density, the saturation property of a nuclear matter is reasonably well reproduced. This is used together with the kinetic energy density to calculate the optical potential for the¹²C+¹²C system in the energy density formalism with the local density approximation. The surface correction term and the symmetry energy term in the energy density functional are determined to reproduce the observed binding energy and the rms radius of¹²C. Using this potential, the differential cross sections for elastic¹²C-¹²C scattering atE _lab=1440 and 2400 MeV are calculated and compared with recent experimental data.     

Parabolic sturmians approach to the three-body continuum Coulomb problem

The three-body continuum Coulomb problem is treated in terms of the generalized parabolic coordinates. Approximate solutions are expressed in the form of a Lippmann-Schwinger-type equation, where the Green’s function includes the leading term of the kinetic energy and the total potential energy, whereas the potential contains the non-orthogonal part of the kinetic energy operator. As a test of this approach, the integral equation for the (e ^?, e ^?, He⁺⁺) system has been solved numerically by using the parabolic Sturmian basis representation of the (approximate) potential. Convergence of the expansion coefficients of the solution has been obtained as the basis set used to describe the potential is enlarged.     

Effects on spectroscopic parameters of several low-lying electronic states of GeS by core-valence correlation and relativistic corrections

The potential energy curves (PECs) of six low-lying electronic states (X¹Σ⁺, a³Σ⁺, b³Π, A¹Π, 1³Σ⁻ and 1⁵Σ⁺) of GeS molecule have been investigated employing the full valence complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach with large correlation-consistent basis sets for internuclear separations from 0.08 to 2.00 nm. The effects on the spectroscopic parameters by the core-valence correlation, relativistic and nonadiabatic corrections have been discussed in detail. The core-valence correlation correction is carried out at the aug-cc-pCVTZ basis set. The nonadiabatic correction is performed at the aug-cc-pVTZ basis set. And the relativistic correction is made at the level of cc-pV5Z basis set. The way to consider the relativistic correction is to employ the second-order Douglas-Kroll Hamiltonian (DKH2) approximation. To obtain more reliable PECs, the Davidson modification is also included in the present study. To reduce the incomplete basis set error, the PECs of these electronic states are extrapolated to the complete basis set (CBS) limit. With these PECs, the spectroscopic parameters of these low-lying electronic states are determined. On the one hand, analyses demonstrate that the effects on the spectroscopic parameters by the core-valence correlation correction, relativistic correction and Davidson modification are very obvious, whereas the effect on the spectroscopic parameters by the nonadiabatic correction is very small. On the other hand, comparison with the RKR data shows that the two-point total-energy extrapolation could improve the quality of spectroscopic parameters. On the whole, as expected, the most accurate spectroscopic parameters of GeS molecule are determined by the MRCI+Q/CV+DK+Q5 calculations.     

Phonon–particle coupling effects in odd–even double mass differences of semi-magic nuclei

A method is developed to consider the particle–phonon coupling (PC) effects in the calculation of the odd–even double mass differences (DMD) in semi-magic nuclei starting from the free NN potential. The PC correction δΣ^PC to the mass operator Σ is found in g _L ²-approximation, g _L being the vertex of creating the L-phonon. The tadpole term of the operator δΣ^PC is taken into account. The method is based on a direct, without any use of the perturbation theory, solution of the Dyson equation with the mass operator Σ(ε) = Σ₀ + δΣ^PC(ε) for finding the single-particle energies and Z-factors. In its turn, they are used as an input for finding different PC corrections to the DMD values. Results for a chain of even semi-magic nuclei ^200?206Pb show that the inclusion of the PC corrections makes agreement with the experimental data significantly better.     

Application of Huang-Yang pseudopotential to a few-body system

Huang and Yang replace a hard core of radius c by their pseudopotential (HYPP), which can be used in perturbation theory. I show that HYPP and boundary value perturbation theory give the same energy shift, to first order in c. I model a two-body potential as an oscillator potential (angular frequency ω) and a hard core. For an A-body system, the ratio of the first order energy correction to the unperturbed energy is 0.448 A^3/4 c a, where a = (M ω/2h)^1/2.     

Finite-size corrections to the energy levels of light muonic atoms

An analytic expression is developed in perturbation theory for the nuclear finite-size correction to the s-state energy levels of light muonic atoms. Using first-, second- and third-order perturbation theory, the finite-size corrections of order (Zα)⁴, (Zα)⁵, and (Zα)⁶ are calculated analytically for an arbitrary charge distribution. Application is made to the case of the μ? ⁴He atom, where the error in our finite-size expression is shown to be less than 10ppm.     

Global optical-model potentials for the elastic scattering of 6, 7Li projectiles

Simultaneous fits have been made to 44 ⁶Li data sets covering the mass range 24–208 and the energy range 13–156 MeV in order to determine an average (“global”) optical-model potential for ⁶Li scattering. A similar study has been made for 25 ⁷Li data sets over the same mass range and an energy range of 28–88 MeV to find an average ⁷Li potential. With Saxon-Woods form factors, constant values may be used for all parameters except for the depth of the imaginary potential which decreases in magnitude with increasing mass. The necessity of energy dependence. Coulomb correction and (for ⁷Li) a symmetry term is investigated. The variation of the integral properties of the potentials is discussed, and also a comparison is made for the two projectiles. Application of the global potentials is made to inelastic scattering and single-nucleon transfer reactions.     

Energy levels of 1s~2n d(n≤9)states for lithium-like ions

The full-core plus correlation method with multi-configuration interaction wave functions is extended to the calculation of the non-relativistic energies of 1s²nd (n ≤ 9) states for the lithium isoelectronic sequence from Z = 11 to 20. Relativistic and mass-polarization effects on the energy are calculated as the first-order perturbation correction. The quantum-electrodynamics correction is also included. The fine structure splittings are determined from the expectation values of spin—orbit and spin—other-orbit interaction operators in the Pauli—Breit approximation. Combining the term energies of lowly excited states obtained with the quantum defects calculated by the single channel quantum defect theory, each of which is a smooth function of energy and approximated by a weakly varying function of energy, the ion potentials of highly excited states (n ≤ 6) are obtained with the semi-empirical iteration method. The results are compared with experimental data in the literature and found to be closely consistent with the regularity.     

Medium corrections to the first order optical potential for low-energy pion-4He scattering

We study the Pauli-principle corrections for low energy π-⁴He elastic scattering. In our approach we take into account explicitly the spin and isospin dependence of the Pauli-principle effect. Furthermore we discuss the combined effect of the Pauli-principle correction and the nuclear binding. Contrary to the Pauli principle we treat the binding corrections in an approximate way, using an effective mass for the residual nucleus. In our calculations we use the first-order optical potential of Celenza, Liu and Shakin. The Pauli-principle correction is found to have a considerable effect on the differential cross section. Our results indicate that the Pauli-principle corrections are largely compensated by the nuclear binding.     

Perturbative upper bounds for the electronic energy of diatomic molecules from level-set boundaries of nuclear charge space

Simple bounds to the electronic energy of diatomics are obtained using curvature properties in the space of nuclear charges. The bounds present the same analytic structure in terms of the internuclear separation as the exact electronic energy. They are determined from a single-atom property and can be improved using perturbative expansions of the energy. The approximate continuation of the large-R perturbation series for the electronic energy of H₂⁺ is discussed as an illustrative example.     

Spectroscopic studies of atmospheric interest on NO and NO

In recent years, high-resolution photoelectron spectroscopy and ab initio calculations have considerably revised and enlarged the understanding of the electronic structure of the NO and NO⁺ molecules. The experimental potential energy curves for the different electronic states of atmospheric interest molecules like NO and NO⁺ are constructed by using the Rydberg-Klein-Rees method as modified by Vanderslice et al. The ground state dissociation energies are determined by curve fitting technique using the five parameter Hulburt-Hirschfelder (H-H) function. The estimated dissociation energies are 6.381 and 10.693 eV for NO and NO⁺, respectively. These values are in good agreement with the literature values. The r-centroids and Franck-Condon factors (FC Factors) for the band system of B²Π_r-X²Π of NO and a³Σ⁺-X¹Σ⁺, A¹Π-X¹Σ⁺ of NO⁺ molecules have been calculated employing an approximate analytical methods of Jarmain and Fraser, and Nicholls and Jarmain. The absence of the bands in these systems is explained.     

High precision mean-field results for lattice gauge theories: with special attention paid to the gauge dependence of mean-field perturbation theory to finite order

We do mean-field perturbation theory for U(1) lattice gauge theory in the axial gauge, and evaluate corrections from fluctuations up to fourth order for the free energy and plaquette energy. Comparing with similar results previously obtained in the Feynman gauge we find, to those orders studied, a gauge dependence of the size of the first correction term neglected with one exception. This gauge dependence decreases rapidly as the order of the approximation is increased. To any finite order, results in axial gauge are better approximations than results in the Feynman gauge. We speculate why. Assuming it to be generally true, we evaluate the first correction beyond the one-loop mean-field approximation to the free energy of SU(2) gauge theory with Wilson action in the axial gauge. This correction brings the mean-field result very close to Monte Carlo results for β > 1.6. It also makes the mean-field result identical, within a narrow margin, to ressumed strong coupling results in the interval 1.6 < β < 2.4, thus showing the absence of a phase transition.For both groups studied, we find that the asymptotic series of mean-field perturbation theory give much better approximations than do ordinary weak coupling series.     

Higher accuracy analytical approximations to a nonlinear oscillator with discontinuity by He's homotopy perturbation method

He's homotopy perturbation method is used to calculate higher-order approximate periodic solutions of a nonlinear oscillator with discontinuity for which the elastic force term is proportional to sgn(x). We find He's homotopy perturbation method works very well for the whole range of initial amplitudes, and the excellent agreement of the approximate frequencies and periodic solutions with the exact ones has been demonstrated and discussed. Only one iteration leads to high accuracy of the solutions with a maximal relative error for the approximate period of less than 1.56% for all values of oscillation amplitude, while this relative error is 0.30% for the second iteration and as low as 0.057% when the third-order approximation is considered. Comparison of the result obtained using this method with those obtained by different harmonic balance methods reveals that He's homotopy perturbation method is very effective and convenient.     

Improved potential energy curve and vibrational energies for the electronic ground state of the hydrogen molecule

The potential energy curve for the electronic ground state of the hydrogen molecule has been recomputed for intermediate and large internuclear separations. for 2.4 ≤ R ≤ 8.0a.u. the previous potential energy curve has been improved. The largest improvement amounts to 5.5 cm^?1, and was obtained in the vicinity of R = 4.4a.u.. Using the new potential energy curve, and the adiabatic and relativistic corrections, the vibrational and rotational energy levels have been calculated for H₂, HD, and D₂. The deviations of the calculated energy levels G(v) of H₂ and D₂ from the observed values follow very closely the nonadiabatic corrections resulting from the Van Vleck formula.