Electric dipole rovibrational transitions in HD molecule

The rovibrational electric dipole transitions in the ground electronic state of the HD molecule are studied. A simple, yet rigorous formula is derived for the transition rates in terms of the electric dipole moment function $D(R)$, which is calculated in a wide range of $R$. Our numerical results for transition rates are in moderate agreement with experiments and previous calculations, but are at least an order of magnitude more accurate.Comment: 7 pages, 1 figur

Double-well states of ungerade symmetry in H-2: First observation and comparison with ab initio calculations

A class of long-lived outer well states of ungerade symmetry lying above the ionization threshold in molecular hydrogen is investigated. A triple resonance scheme is used to study the rovibrational levels within a potential extended over internuclear separations. Good agreement with updated ab initio calculations is found. This demonstrates that for as long as the interaction with the Rydberg manifolds is shielded by a barrier, such calculations can be extended to an energetic range above the ionization

Calculations of exchange interaction in impurity band of two-dimensional semiconductors with out of plane impurities

We calculate the singlet-triplet splitting for a couple of two-dimensional electrons in the potential of two positively charged impurities which are located out of plane. We consider different relations between vertical distances of impurities $h_1$ and $h_2$ and their lateral distance $R$. Such a system has never been studied in atomic physics but the methods, worked out for regular two-atomic molecules and helium atom, have been found to be useful. Analytical expressions for several different limiting configurations of impurities are obtained an interpolated formula for intermediate range of parameters is proposed. The $R$-dependence of the splitting is shown to become weaker with increasing $h_1,h_2$.Comment: 14 pages, RevTeX, 5 figures. Submitted to Phys Rev.

Low-energy Antiproton Interaction with Helium

An ab initio potential for the interaction of the neutral helium atom with antiprotons and protons is calculated using the Born-Oppenheimer approximation. Using this potential, the annihilation cross section for antiprotons in the energy range 0.01 microvolt to 1 eV is calculated.Comment: 13 pages, 7 figures, LaTe

Hydrogen molecule in a magnetic field: The lowest states of the Pi manifold and the global ground state of the parallel configuration

The electronic structure of the hydrogen molecule in a magnetic field is investigated for parallel internuclear and magnetic field axes. The lowest states of the $\Pi$ manifold are studied for spin singlet and triplet$(M_s = -1)$ as well as gerade and ungerade parity for a broad range of field strengths $0 \leq B \leq 100 a.u.$ For both states with gerade parity we observe a monotonous decrease in the dissociation energy with increasing field strength up to $B = 0.1 a.u.$ and metastable states with respect to the dissociation into two H atoms occur for a certain range of field strengths. For both states with ungerade parity we observe a strong increase in the dissociation energy with increasing field strength above some critical field strength $B_c$. As a major result we determine the transition field strengths for the crossings among the lowest $^1\Sigma_g$, $^3\Sigma_u$ and $^3\Pi_u$ states. The global ground state for $B \lesssim 0.18 a.u.$ is the strongly bound $^1\Sigma_g$ state. The crossings of the $^1\Sigma_g$ with the $^3\Sigma_u$ and $^3\Pi_u$ state occur at $B \approx 0.18$ and $B \approx0.39 a.u.$, respectively. The transition between the $^3\Sigma_u$ and $^3\Pi_u$ state occurs at $B \approx 12.3 a.u.$ Therefore, the global ground state of the hydrogen molecule for the parallel configuration is the unbound $^3\Sigma_u$ state for $0.18 \lesssim B \lesssim 12.3 a.u.$ The ground state for $B \gtrsim 12.3 a.u.$ is the strongly bound $^3\Pi_u$ state. This result is of great relevance to the chemistry in the atmospheres of magnetic white dwarfs and neutron stars.Comment: submitted to Physical Review

A Detailed Study of Spitzer-IRAC Emission in Herbig-Haro Objects (I): Morphology and Flux Ratios of Shocked Emission

We present a detailed analysis of Spitzer-IRAC images obtained toward six Herbig-Haro objects (HH 54/211/212, L 1157/1448, BHR 71). Our analysis includes: (1) comparisons in morphology between the four IRAC bands (3.6, 4.5, 5.8 and 8.0 um), and H2 1-0 S(1) at 2.12 um for three out of six objects; (2) measurements of spectral energy distributions (SEDs) at selected positions; and (3) comparisons of these results with calculations of thermal H2 emission at LTE (207 lines in four bands) and non-LTE (32-45 lines, depending on particle for collisions). We show that the morphologies observed at 3.6 and 4.5 um are similar to each other, and to H2 1-0 S(1). This is well explained by thermal H2 emission at non-LTE if the dissociation rate is significantly larger than 0.002-0.02, allowing thermal collisions to be dominated by atomic hydrogen. In contrast, the 5.8 and 8.0 um emission shows different morphologies from the others in some regions. This emission appears to be more enhanced at the wakes in bow shocks, or less enhanced in patchy structures in the jet. These tendencies are explained by the fact that thermal H2 emission in the 5.8 and 8.0 um band is enhanced in regions at lower densities and temperatures. Throughout, the observed similarities and differences in morphology between four bands and 1-0 S(1) are well explained by thermal H2 emission. The observed SEDs are categorized into:- (A) those in which the flux monotonically increases with wavelength; and (B) those with excess emission at 4.5-um. The type-A SEDs are explained by thermal H2 emission, in particular with simple shock models with a power-law cooling function. Our calculations suggest that the type-B SEDs require extra contaminating emission in the 4.5-um band. The CO vibrational emission is the most promising candidate, and the other contaminants discussed to date are not likely to explain the observed SEDs.Comment: 35 pages, 21 figures, 6 tables, accepted by Astrophysical Journa

Quasi-classical rate coefficient calculations for the rotational (de)excitation of H2O by H2

The interpretation of water line emission from existing observations and future HIFI/Herschel data requires a detailed knowledge of collisional rate coefficients. Among all relevant collisional mechanisms, the rotational (de)excitation of H2O by H2 molecules is the process of most interest in interstellar space. To determine rate coefficients for rotational de-excitation among the lowest 45 para and 45 ortho rotational levels of H2O colliding with both para and ortho-H2 in the temperature range 20-2000 K. Rate coefficients are calculated on a recent high-accuracy H2O-H2 potential energy surface using quasi-classical trajectory calculations. Trajectories are sampled by a canonical Monte-Carlo procedure. H2 molecules are assumed to be rotationally thermalized at the kinetic temperature. By comparison with quantum calculations available for low lying levels, classical rates are found to be accurate within a factor of 1-3 for the dominant transitions, that is those with rates larger than a few 10^{-12}cm^{3}s^{-1}. Large velocity gradient modelling shows that the new rates have a significant impact on emission line fluxes and that they should be adopted in any detailed population model of water in warm and hot environments.Comment: 8 pages, 2 figures, 1 table (the online material (4 tables) can be obtained upon request to [email protected]

Two-Center Integrals for r_{ij}^{n} Polynomial Correlated Wave Functions

All integrals needed to evaluate the correlated wave functions with polynomial terms of inter-electronic distance are included. For this form of the wave function, the integrals needed can be expressed as a product of integrals involving at most four electrons

Digging into NGC 6334I(N): Multiwavelength Imaging of a Massive Protostellar Cluster

We present a high-resolution, multi-wavelength study of the massive protostellar cluster NGC 6334I(N) that combines new spectral line data from the Submillimeter Array (SMA) and VLA with a reanalysis of archival VLA continuum data, 2MASS and Spitzer images. As shown previously, the brightest 1.3 mm source SMA1 contains substructure at subarcsecond resolution, and we report the first detection of SMA1b at 3.6 cm along with a new spatial component at 7 mm (SMA1d). We find SMA1 (aggregate of sources a, b, c, and d) and SMA4 to be comprised of free-free and dust components, while SMA6 shows only dust emission. Our 1.5" resolution 1.3 mm molecular line images reveal substantial hot-core line emission toward SMA1 and to a lesser degree SMA2. We find CH3OH rotation temperatures of 165\pm 9 K and 145\pm 12 K for SMA1 and SMA2, respectively. We estimate a diameter of 1400 AU for the SMA1 hot core emission, encompassing both SMA1b and SMA1d, and speculate that these sources comprise a >800 AU separation binary that may explain the previously-suggested precession of the outflow emanating from the SMA1 region. The LSR velocities of SMA1, SMA2, and SMA4 all differ by 1-2 km/s. Outflow activity from SMA1, SMA2, SMA4, and SMA6 is observed in several molecules including SiO(5--4) and IRAC 4.5 micron emission; 24 micron emission from SMA4 is also detected. Eleven water maser groups are detected, eight of which coincide with SMA1, SMA2, SMA4, and SMA6. We also detect a total of 83 Class I CH3OH 44GHz maser spots which likely result from the combined activity of many outflows. Our observations paint the portrait of multiple young hot cores in a protocluster prior to the stage where its members become visible in the near-infrared.Comment: Accepted to ApJ, 24 pages, a full high resolution version is available at http://www.cv.nrao.edu/~cbrogan/ms.long.pd

Correlated sampling in quantum Monte Carlo: a route to forces

In order to find the equilibrium geometries of molecules and solids and to perform ab initio molecular dynamics, it is necessary to calculate the forces on the nuclei. We present a correlated sampling method to efficiently calculate numerical forces and potential energy surfaces in diffusion Monte Carlo. It employs a novel coordinate transformation, earlier used in variational Monte Carlo, to greatly reduce the statistical error. Results are presented for first-row diatomic molecules.Comment: 5 pages, 2 postscript figure