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The nonrelativistic, valence-shell-only-correlated ab initio potential energy curve of the F2 molecule, which was reported in the preceding paper, is complemented by determining the energy contributions that arise from the electron correlations that involve the core electrons as well as the contributions that are due to spin-orbit coupling and scalar relativistic effects. The dissociation curve rises rather steeply toward the energy of the dissociated atoms because, at larger distances, the atomic quadrupole-quadrupole repulsion and spin-orbit coupling counteract the attractive contributions from incipient covalent binding and correlation forces including dispersion. [ABSTRACT FROM AUTHOR]

An analytical expression is found for the accurate ab initio potential energy curve of the fluorine molecule that has been determined in the preceding two papers. With it, the vibrational and rotational energy levels of F2 are calculated using the discrete variable representation. The comparison of this theoretical spectrum with the experimental spectrum, which had been measured earlier using high-resolution electronic spectroscopy, yields a mean absolute deviation of about 5 cm-1 over the 22 levels. The dissociation energy with respect to the lowest vibrational energy is calculated within 30 cm-1 of the experimental value of 12 953±8 cm-1. The reported agreement of the theoretical spectrum and dissociation energy with experiment is contingent upon the inclusion of the effects of core-generated electron correlation, spin-orbit coupling, and scalar relativity. The Dunham analysis [Phys. Rev. 41, 721 (1932)] of the spectrum is found to be very accurate. New values are given for the spectroscopic constants. [ABSTRACT FROM AUTHOR]

The continued scaling of complementary metal oxide semiconductor device technologies has lead to continued device shrinkage and decreases in the Vdd, the operating voltage of the device transistors. Scaling has meant denser circuitry overall, thinner silicon (e.g., silicon on insulator) in logic applications, and less charge on capacitors for volatile memory. These trends have resulted in devices being more sensitive to soft errors since now low energy alpha particles can flip a memory bit or alter timing in a logic circuit. The alpha particle source is, in many cases, self-inflicted, because alpha particles are commonly generated in materials adjacent to the chip, solders, and in the packaging. In this paper we discuss several schemes by which these alpha particles can be blocked, such that all of their energy is absorbed before reaching the sensitive silicon circuitry at the transistor level. These alpha blocking layers are shown to be effective both through the use of modeling and through experimental measurements. [ABSTRACT FROM AUTHOR]

The spin-orbit coupling constants (A[sub v+]) for O[sub 2][sup +](A [sup 2]Π[sub u],v[sup +]=0–17) and O[sub 2][sup +](a [sup 4]Π[sub u],v[sup +]=0–25) were computed based on the Pauli–Breit Hamiltonian with one and two electron terms for comparison with experimental measurements. In the present theoretical study, the vibrational wave functions are obtained using the potential energy curve calculated at the multireference configuration interaction (MRCI) level of theory, with single and double excitations from the complete active space self-consistent field (CASSCF) reference wave function. The electronic wave functions and spin-orbit coupling constants are obtained at the CASSCF and restricted MRCI levels. The effect on A[sub v+] for O[sub 2][sup +](A [sup 2]Π[sub u],v[sup +]) and O[sub 2][sup +](a [sup 4]Π[sub u],v[sup +]) due to interactions of the O[sub 2][sup +](A [sup 2]Π[sub u],v[sup +]), O[sub 2][sup +](a [sup 4]Π[sub u],v[sup +]), and O[sub 2][sup +]([sup 2]Σ[sub u][sup +]) states is examined. The theoretical A[sub v+] predictions for O[sub 2][sup +](A [sup 2]Π[sub u],v[sup +]) are found to be consistent with the experimental finding that O[sub 2][sup +](A [sup 2]Π[sub u]) is an inverted spin-orbit state at low v[sup +] levels and becomes a regular spin-orbit state at higher v[sup +] levels. Good accord between theoretical predictions and experimental results for O[sub 2][sup +](A [sup 2]Π[sub u],v[sup +]=0–12) is observed with discrepancies in the range of 2–10 cm-1. In the case of O[sub 2][sup +](a [sup 4]Π[sub u],v[sup +]), excellent agreement between theoretical ab initio and experimental results is found with a discrepancy of 2–5 cm-1. Our effort to theoretically reproduce experimental fine structure in the A[sub v+] curve for O[sub 2][sup +](a [sup 4]Π[sub u],v[sup +]) based on interstate vibrational interactions has met with limited success... [ABSTRACT FROM AUTHOR]

The research on structures and stabilities of silicon oxide clusters are explained. First-principles density functional calculations are used to study the features of the clusters.

Background: Illicit substance use remains highly prevalent in the US, and epidemiological surveillance surveys estimate that in 2015, over 27 million individuals (10.1% of the US population) 12 years of age or older used illicit drugs in the past 30 days.1 Outpatient treatment delivered in community-based settings is the dominant modality for addiction treatment, typically involving weekly psychosocial counseling sessions in an individual and/or group format.2,3 Unfortunately, relapse and premature treatment discontinuation are quite common in outpatient treatment.3-5 Objectives: This is a pilot proof of concept feasibility study involving clients presenting for outpatient SUD treatment. This study sought to examine the feasibility and acceptability of the Daily Progress System (DPS), a telephone-based software program, using interactive voice response (IVR), designed to enhance quality care and improve client outcomes.Methods: Individuals who presented at the participating treatment clinic, who met study eligibility criteria, and who provided written informed consent to participate were included in the study (N = 15; 53.3% females). Incentives were paid to participants for calls completed.Results: Participants completed 65% of scheduled daily call-ins, representing 273 person-days of data on client cravings, mood, substance use, and involvement in recovery support activities. The average call duration was approximately 2 minutes and 42 seconds. There was a high degree of client and counselor acceptance and satisfaction using the system. Conclusions and Clinical Significance: Findings suggest that the DPS appears to be a feasible means of potentially addressing relapse and treatment engagement issues based on client and counselor engagement and satisfaction with the system. [ABSTRACT FROM AUTHOR]

We present high-angular (0.17-0.35 arcsec) resolution imaging polarimetric observations of Mrk 231 in the 3.1 µm filter using MMT-Pol on the 6.5-m MMT, and in the 8.7, 10.3, and 11.6 μm filters using CanariCam on the 10.4-m Gran Telescopio CANARIAS. In combination with already published observations, we compile the 1-12 μm total and polarized nuclear spectral energy distribution (SED). The total flux SED in the central 400 pc is explained as the combination of (1) a hot (731 ± 4 K) dusty structure, directly irradiated by the central engine, which is at 1.6 ± 0.1 pc away and attributed to be in the pc-scale polar region, (2) an optically-thick, smooth and disc-like dusty structure ('torus') with an inclination of 48° ± 23° surrounding the central engine, and (3) an extinguished (AV = 36 ± 5 mag) starburst component. The polarized SED decreases from 0.77 ± 0.14 per cent at 1.2 μm to 0.31 ± 0.15 per cent at 11.6 μm and follows a power-law function, λ ~0.57. The polarization angle remains constant (~108°) in the 1-12 μm wavelength range. The dominant polarization mechanism is explained as scattering-off hot dust grains in the pc-scale polar regions. [ABSTRACT FROM AUTHOR]