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

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.

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

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

Molecular jets driven by high-mass protostars: a detailed study of the IRAS 20126+4104 jet

We present here an extensive analysis of the protostellar jet driven by IRAS 20126+4104, deriving the kinematical, dynamical, and physical conditions of the H2 gas along the flow. The jet has been investigated by means of near-IR H2 and [FeII] narrow-band imaging, high resolution spectroscopy of the 1-0S(1) line (2.12 um), NIR (0.9-2.5 um) low resolution spectroscopy, along with ISO-SWS and LWS spectra (from 2.4 to 200 um). The flow shows a complex morphology. In addition to the large-scale jet precession presented in previous studies, we detect a small-scale wiggling close to the source, that may indicate the presence of a multiple system. The peak radial velocities of the H2 knots range from -42 to -14 km s^-1 in the blue lobe, and from -8 to 47 km s^-1 in the red lobe. The low resolution spectra are rich in H_2 emission, and relatively faint [FeII] (NIR), [OI] and [CII] (FIR) emission is observed in the region close to the source. A warm H2 gas component has an average excitation temperature that ranges between 2000 K and 2500 K. Additionally, the ISO-SWS spectrum reveals the presence of a cold component (520 K), that strongly contributes to the radiative cooling of the flow and plays a major role in the dynamics of the flow. The estimated L(H2) of the jet is 8.2+/-0.7 L_sun, suggesting that IRAS20126+4104 has an accretion rate significantly increased compared to low-mass YSOs. This is also supported by the derived mass flux rate from the H2 lines (Mflux(H2)~7.5x10^-4 M_sun yr^-1). The comparison between the H2 and the outflow parameters strongly indicates that the jet is driving, at least partially, the outflow. As already found for low-mass protostellar jets, the measured H2 outflow luminosity is tightly related to the source bolometric luminosity.Comment: 16 pages, 12 figures. A&A accepte

A Search for Mid-Infrared Molecular Hydrogen Emission from Protoplanetary Disks

We observed the Herbig Ae/Be stars UX Ori, HD 34282, HD 100453, HD 101412, HD 104237 and HD 142666, and the T Tauri star HD 319139 and searched for H2 0-0 S(2) emission at 12.278 micron and H2 0-0 S(1) emission at 17.035 micron with VISIR, ESO-VLT's high-resolution MIR spectrograph. None of the sources present evidence for H2 emission. Stringent 3sigma upper limits to the integrated line fluxes and the mass of optically thin warm gas in the disks are derived. The disks contain less than a few tenths of Jupiter mass of optically thin H2 gas at 150 K at most, and less than a few Earth masses of optically thin H2 gas at 300 K and higher temperatures. We compare our results to a Chiang and Goldreich (1997, CG97) two-layer disk model. The upper limits to the disk's optically thin warm gas mass are smaller than the amount of warm gas in the interior layer of the disk, but they are much larger than the amount of molecular gas in the surface layer. We present a calculation of the expected thermal H2 emission from optically thick disks, assuming a CG97 disk structure, a gas-to-dust ratio of 100 and Tgas = Tdust. The expected H2 thermal emission fluxes from typical disks around Herbig Ae/Be stars (10^-16 to 10^-17 erg/s/cm2 at 140 pc) are much lower than the detection limits of our observations (5*10^-15 erg/s/cm2). H2 emission levels are very sensitive to departures from the thermal coupling between the molecular gas and dust. Additional sources of heating of gas in the disk's surface layer could have a major impact on the expected H2 disk emission. In the observed sources the molecular gas and dust in the surface layer have not significantly departed from thermal coupling (Tgas/Tdust< 2) and that the gas-to-dust ratio in the surface layer is very likely lower than 1000.Comment: 16 pages, 9 figures, accepted by A&A. v2: typo in footnote ** corrected, v3: corrections of the A&A language editor included, typo in title of Fig. 1. correcte

Boundary Conditions on Internal Three-Body Wave Functions

For a three-body system, a quantum wave function $\Psi^\ell_m$ with definite $\ell$ and $m$ quantum numbers may be expressed in terms of an internal wave function $\chi^\ell_k$ which is a function of three internal coordinates. This article provides necessary and sufficient constraints on $\chi^\ell_k$ to ensure that the external wave function $\Psi^\ell_m$ is analytic. These constraints effectively amount to boundary conditions on $\chi^\ell_k$ and its derivatives at the boundary of the internal space. Such conditions find similarities in the (planar) two-body problem where the wave function (to lowest order) has the form $r^{|m|}$ at the origin. We expect the boundary conditions to prove useful for constructing singularity free three-body basis sets for the case of nonvanishing angular momentum.Comment: 41 pages, submitted to Phys. Rev.

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

Molecular excitation in the Interstellar Medium: recent advances in collisional, radiative and chemical processes

We review the different excitation processes in the interstellar mediumComment: Accepted in Chem. Re

Random-phase approximation and its applications in computational chemistry and materials science

The random-phase approximation (RPA) as an approach for computing the electronic correlation energy is reviewed. After a brief account of its basic concept and historical development, the paper is devoted to the theoretical formulations of RPA, and its applications to realistic systems. With several illustrating applications, we discuss the implications of RPA for computational chemistry and materials science. The computational cost of RPA is also addressed which is critical for its widespread use in future applications. In addition, current correction schemes going beyond RPA and directions of further development will be discussed.Comment: 25 pages, 11 figures, published online in J. Mater. Sci. (2012