Complementarity between Quantum and Classical Mechanics in Chemical Modeling. The H + HeH⁺ → H₂⁺ + He Reaction: A Rigourous Test for Reaction Dynamics Methods

In this work we present a dynamical study of the H + HeH⁺ → H₂⁺ + He reaction in a collision energy range from 0.1 meV to 10 eV, suitable to be used in applicative models. The paper extends and complements a recent work [Phys. Chem. Chem. Phys. 2014, 16, 11662] devoted to the characterization of the reactivity from the ultracold regime up to the three-body dissociation breakup. In particular, the accuracy of the quasi-classical trajectory method below the three-body dissociation threshold has been assessed by a detailed comparison with previous calculations performed with different reaction dynamics methods, whereas the reliability of the results in the high energy range has been checked by a direct comparison with the available experimental data. Integral cross sections for several HeH⁺ roto-vibrational states have been analyzed and used to understand the extent of quantum effects in the reaction dynamics. By using the quasi-classical trajectory method and quantum mechanical close coupling data, respectively, in the high and low collision energy ranges, we obtain highly accurate thermal rate costants until 15 000 K including all (178) the roto-vibrational bound and quasi-bound states of HeH⁺. The role of the collision-induced dissociation is also discussed and explicitly calculated for the ground roto-vibrational state of HeH⁺

Early visual processing network.

<p>(a) Statistical map of the differential effects (WD_T3>WD_T1+FD_T1+FD_T3). Statistical thresholds were corrected for multiple comparisons. (b) Bar graph of the regional ICA scores (with standard error bars) in all conditions. (c) Correlation graph of the regional ICA scores against the normalized degree of exhaustion for the separate working day sessions (with fit lines indicating the directions of the correlations).</p

Exhaustion levels over the course of the work (wd_t1/t3) and the free day (fd_t1/t3) with standard error bars.

<p>Exhaustion levels over the course of the work (wd_t1/t3) and the free day (fd_t1/t3) with standard error bars.</p

Group ICA results for the analysis of the pooled baseline resting state scans (WD-T1, FD-T1): (a) anterior default mode network; (b) posterior default mode network; (c) visual network; (d) sensory-motor network; (e) right fronto-parietal network; (f) auditory network; (g) left fronto-parietal network.

<p>Statistical thresholds were corrected for multiple comparisons.</p

Regional effects of exhaustion in resting-state networks (individual clusters).

<p>(*) P<0.05 cluster-level corrected.</p><p>(**) P<0.05 cluster- and network-level corrected.</p><p>(***) Uncorrected p-value.</p

The research design consisted of two days.

<p>On the free day, participants were in the lab only in the morning and in the afternoon. In between, they performed self-chosen, low-effort activities. On the working day, morning and afternoon schedules were kept identical, however, an additional resting state measurement was included in the noon. Time scale is not proportional see <i>methods</i> for timing information. RS  =  resting state; FT  =  flight task.</p

Effort ratings for all N-back conditions as an effect of treatment (work vs free days): Estimated marginal means per time-of-day and day activity (value of the centered covariate day order = 0).

<p>Error bars represent standard errors.</p

Mapping functional and anatomical connections within the human auditory pathway with ultra-high field MRI

Presentation and poster prepared for International Conference on Auditory Cortex (ICAC) 2017, Banf, Canada

Behavioral output.

<p>Charts A and B show that accuracy (percentage of correct responses) increases while reaction times (measured from the onset of the target stimulus to the subject's response) decrease at higher cognitive loads. Error bars indicate SD.</p

Working memory delayed spatial working memory task.

<p>Working memory delayed spatial working memory task.</p