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Here we present a 27-year-old male patient--with a known prolonged history of anorexia nervosa (AN)--suffering from tuberculosis like infection. At the time he was admitted to clinical treatment, he had developed fever up to 40°C and survived on a body mass index of 11.8. In this case, Mycobacterium chimaera, generally recognized for low pathogenicity, was identified as the causative agent. Remission from lung infection was achieved after antibiotic treatment according to laboratory susceptibility testing while earlier antituberculosis therapies had failed. Because of a large cavity in the upper left lung, surgical excision was necessary to prevent recurrence of lung infection. Moreover, stabilization of the patient general health problem needs to be supported by a lasting psychotherapy., (Copyright © 2011 Wiley Periodicals, Inc.)

Initial state-selected reaction probabilities for the H+CH(4)→H(2)+CH(3) reaction are computed for vanishing total angular momentum by full-dimensional calculations employing the multiconfigurational time-dependent Hartree approach. An ensemble of wave packets completely describing reactivity for total energies up to 0.58 eV is constructed in the transition state region by diagonalization of the thermal flux operator. These wave packets are then propagated into the reactant asymptotic region to obtain the initial state-selected reaction probabilities. Reaction probabilities for reactants in all rotational states of the vibrational 1A(1), 1F(2), and 1E levels of methane are presented. Vibrational excitation is found to decrease reactivity when reaction probabilities at equivalent total energies are compared but to increase reaction probabilities when the comparison is done at the basis of equivalent collision energies. Only a fraction of the initial vibrational energy can be utilized to promote the reaction. The effect of rotational excitation on the reactivity differs depending on the initial vibrational state of methane. For the 1A(1) and 1F(2) vibrational states of methane, rotational excitation decreases the reaction probability even when comparing reaction probabilities at equivalent collision energies. In contrast, rotational energy is even more efficient than translational energy in increasing the reaction probability when the reaction starts from the 1E vibrational state of methane. All findings can be explained employing a transition state based interpretation of the reaction process.

The thermal rate constant of the H + CH(4) → H(2) + CH(3) reaction on the recent potential energy surface (PES) of Corchado et al (CBE) (Corchado, J. C.; Bravo, J. L.; Espinosa-Garcia, J. J. Chem. Phys. 2009, 130, 184314) is computed employing the state-averaged multiconfigurational time-dependent Hartree approach in the temperature range 250-500 K. The CBE PES is global and is based on an analytic functional form that is fast to evaluate. This surface is therefore potentially useful for testing new quantum dynamics methods, and reference rate constants for this purpose are presented here. The thermal rate constants obtained are compared to results previously obtained on an accurate PES particularly designed for thermal rate constant calculations (Wu, T.; Werner, H.; Manthe, U. Science 2004, 306, 2227). The two sets of rate constants are found to agree almost perfectly.

Full-dimensional quantum dynamics calculations studying all initial state-selected reaction probabilities of the H+CH(4)-->H(2)+CH(3) reaction relevant at total energies below 0.58 eV are presented. The calculations employ a flux correlation function based approach to obtain the initial state-selected reaction probabilities: A complete set of wavepackets is generated at the top of the reaction barrier and propagated into the reactant asymptotic region. The results obtained show that rotational excitation decreases the reaction probability even when comparing reaction probabilities at equivalent collision energies. The efficiency of different types of reactant vibrational energy in supporting the reaction processes can nicely be explained by a transition state view which considers the vibrational states of the activated complex.

Full-dimensional quantum dynamics calculations for the H+CH(4)-->H(2)+CH(3) reaction using curvilinear coordinates are presented. A curvilinear coordinate system to describe reactions of the type X+YCH(3)-->XY+CH(3) is developed which facilitates efficient calculations using the multiconfigurational time-dependent Hartree (MCTDH) approach. To describe the bending motion of the X and Y atoms relative to the axis defined by the CH(3) fragment, coordinates based on stereographic projection are introduced. These coordinates yield a kinetic energy operator free of singularities within the dynamically relevant region. Employing this curvilinear coordinate system, full-dimensional and reduced dimensional MCTDH calculations study the cumulative reaction probability (for J=0) and the thermal rate constant for the H+CH(4) reaction on the Jordan-Gilbert potential energy surface [J. Chem. Phys. 102, 5669 (1995)]. The full-dimensional results agree very well with previous full-dimensional MCTDH results which used transition state based normal coordinates. The results of our eight-dimensional (8D) calculations are in reasonable agreement with the full-dimensional ones. They deviate significantly from older 8D results of Zhang et al. [J. Chem. Phys. 127, 234213 (2007)] but agree well with more recent results from the same group.