Special Issue Preface pubs.acs.org/JPCA
Quantum Molecular Processes Induced by Electrons, Positrons, Atoms, and Ions: From eV to Nano-eV the accuracy of the theoretical results to nearly exact agreement with experiments. Within all the above broad subjects, Franco’s work has indeed been present. Beginning with his first works on infrared spectra of biomolecules in the sixties, and because of the tremendous growth of computational chemistry as a reliable research tool, Franco has in fact explored over the succeeding 50 years an enormous variety of topics within that field, ranging from analyzing several features of the scattering of electrons and positrons from gas-phase molecules of increasingly larger sizes, to linking the biodamage induced by radiation via emission of secondary electrons into the cell to specific spatial shapes of the computed resonant electrons attached to a large variety of DNA-related molecules. The unusual diversity of his interests also extended to investigating cold atomic and molecular scattering processes inducing charge-transfer, chemical reactions, and internal collisional cooling at the millikelvin regimes and below, to detailed studies of the structural features of neutral and ionic molecular dopants in helium clusters, to chemical reactions at the Bose−Einstein condensation regimes, and most recently, to molecular processes of astrochemical interest in different interstellar and protoplanetary environments. In order to provide a sampling of Franco’s large variety of achievements and thereby reminding our colleagues and friends of some of them, we offer the following compilation set out in chronological order (references correspond to Franco’s List of Publications): • Modeling of chemical shifts in inner electron photoionization emission, in collaboration with the late Charles Coulson.17 • Elaboration, together with P. G. Burke and N. Chandra, of the theory of electron scattering from nonlinear, polyatomic molecules.27 • Combine for the first time rotationally resolved crossed beam data to extract anisotropic molecular potentials using multichannel scattering theory, with M. Faubel, K. M. Kohl, and J. P. Toennies.87 • Application of multichannel nonadiabatic theory, with A. Palma, E. Semprini, F. Stefani, and M. Baer, to explain charge-exchange probabilities in molecular systems, with results largely matching Goettingen’s crossed beam experiments.158 • Full analysis and rationalization of electron−molecule scattering resonances for large polyatomic molecules with R. R. Lucchese.235 • Also with R. R. Lucchese, the first work analyzing multichannel scattering of electrons and positrons from C60, the largest molecular system thus far tackled by accurate calculations.308
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edicated to Franco Gianturco on the occasion of his 75th birthday, this Special Issue justly covers several important aspects of Physical Chemistry since it aims to identify some of the specific problems characterizing the diverse areas of this subject that have triggered over the years his scientific curiosity. These have been, for example, the search for the most accurate intermolecular potentials from the development of a variety of models, combined with rigorous theoretical treatments whenever possible, all stemming from a fruitful interplay between theory and experiment. The recent advances in electronic structure theory have also allowed for the replacing of former empirical or semiempirical potentials with accurate interactions that provide a better characterization and understanding of the intermolecular forces at play, which have sometimes also been able to unveil the importance of manybody interactions. The use of high level ab initio methods and Density Functional Theory can yield today such high-quality potential energy surfaces that some years ago would have been difficult even to imagine. These advances have pushed Quantum Dynamics treatments to new goals and challenges, and the use of various time-dependent and time-independent techniques, including Monte Carlo and Molecular Dynamics methods that allow one to deal with large systems, have taken © 2014 American Chemical Society
Special Issue: Franco Gianturco Festschrift Published: August 21, 2014 6299
dx.doi.org/10.1021/jp504456m | J. Phys. Chem. A 2014, 118, 6299−6300
The Journal of Physical Chemistry A
Special Issue Preface
• The first theoretical prediction, with F. Paesani, A. Viel, and K. B. Whaley, of OCS vibrational shifts in He droplets that matched the Goettingen’s experiments.379 • Prediction from scattering theory, in collaboration with T. Nishimura, of the likely mechanisms for positron annihilation in gas-phase polyatomic molecules.383 • The first theoretical work that explains through multichannel scattering treatments the nanoscopic origin of radiation damage in uracil as induced by secondary electrons, with A. Grandi and N. Sanna.399 • The role played by the boson/fermion nature of helium atoms surrounding a simple molecule in doped clusters through simulated Raman spectra, in collaboration with the Madrid group and the Argonne National Laboratory theory group.404 • Accurate theoretical explanation of the formation of simple molecules in the Early Universe chemistry and its evolutionary modeling, with S. Bovino, M. Tacconi, D. Galli, and F. Palla.531 • Modeling from first-principles of the formation of PAH anions in the ISM and also the analysis of their interstellar evolutions, with F. Carelli and T. Grassi.567 In the attempt to cover just as extensive a range of topics and results, the present Special Issue consists of nearly 50 original contributions, which clearly mark some of the most current trends in the field. They also testify to the high degree of friendship and scientific respect that Franco has been able to harvest all around the world. Although his autobiography is presented later, together with a brief curriculum vitae including a list of awards, we would like to add some personal memories about him. First of all, during his long scientific career, Franco has been able to combine research on completely new and different topics with the work on well established subjects, an approach that has turned out to be of great value for building a scientific school, which is still fruitfully alive. In addition, his permanent presence in the international scientific community has allowed several of the main actors of the Physical Chemistry areas to spend some time in his Department over the years, sharing their knowledge and collaborating with him and his team. In this way, he has succeeded to create, during some 35 years of activity there, a renowned Theoretical Section within the Department of Chemistry of the University of Rome. Indefatigable reader, he is passionate about music and art in perfect tune with his lovely wife Carolyn, professor of History of Music in Pisa, and who is past-President of the Italian Musicological Society. In addition, the keen sense of hospitality and the affable nature of Franco are some of his most remarkable features: as an example, his quality as a vocal “cicerone” of the Eternal City, Rome, is widely recognized. His facility with languages is also remarkable: apart from his mother language, Italian, Franco in fact also speaks correctly several languages, including English, French, German, and Spanish, and apparently he has some knowledge even of the Chinese and Indian languages. His optimistic character is well described by the following anecdote: In a party which was arranged on the occasion of the publication of his 500th paper, one of the guests asked him: “Franco, what is the best of them all?” The immediate reply was: “My best paper is yet to come...”. In conclusion, we are delighted to have had the privilege of collaborating with Franco during more than 30 years, enjoying his wisdom and warm friendship. Our very best wishes to him on his 75th birthday and also for the coming years ahead.
Finally, we would like to sincerely acknowledge our deep gratitude to all contributors to this Special Issue. We would also like to conclude by praising the generous and professional work carried out by the Editorial Board and by the publishing Editors, and in particular, Prof. Anne B. McCoy and Prof. George C. Schatz who provided their continuous support and efforts to have this Special Issue reach the published stage: many thanks to all!
Pablo Villarreal IFF-CSIC Madrid
Gerardo Delgado-Barrio IFF-CSIC Madrid
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dx.doi.org/10.1021/jp504456m | J. Phys. Chem. A 2014, 118, 6299−6300
