resumo
The paper collects the answers of the authors to the following questions: Is the lack of precision in the definition of many chemical concepts one of the reasons for the coexistence of many partition schemes? Does the adoption of a given partition scheme imply a set of more precise definitions of the underlying chemical concepts? How can one use the results of a partition scheme to improve the clarity of definitions of concepts? Are partition schemes subject to scientific Darwinism? If so, what is the influence of a community's sociological pressure in the natural selection process? To what extent does/can/should investigated systems influence the choice of a particular partition scheme? Do we need more focused chemical validation of Energy Decomposition Analysis (EDA) methodology and descriptors/terms in general? Is there any interest in developing common benchmarks and test sets for cross-validation of methods? Is it possible to contemplate a unified partition scheme (let us call it the standard model of partitioning), that is proper for all applications in chemistry, in the foreseeable future or even in principle? In the end, science is about experiments and the real world. Can one, therefore, use any experiment or experimental data be used to favor one partition scheme over another? (c) 2019 Wiley Periodicals, Inc.
palavras-chave
ADAPTED PERTURBATION-THEORY; INTERACTING QUANTUM ATOMS; NATURAL BOND ORBITALS; DER-WAALS FORCES; INTERMOLECULAR INTERACTIONS; MOLECULAR-INTERACTIONS; CORRELATED LEVEL; EXCHANGE FORCES; CHARGE-TRANSFER; HYDROGEN-BONDS
categoria
Chemistry
autores
Andres, J; Ayers, PW; Boto, RA; Carbo-Dorca, R; Chermette, H; Cioslowski, J; Contreras-Garcia, J; Cooper, DL; Frenking, G; Gatti, C; Heidar-Zadeh, F; Joubert, L; Pendas, AM; Matito, E; Mayer, I; Misquitta, AJ; Mo, YR; Pilme, J; Popelier, PLA; Rahm, M; RamosCordoba, E; Salvador, P; Schwarz, WHE; Shahbazian, S; Silvi, B; Sola, M; Szalewicz, K; Tognetti, V; Weinhold, F; Zins, EL
nossos autores
Roberto Álvarez Boto
Bolseiro de pós-DoutoramentoGrupos