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Electronic structure of AlnC (n=1-7) clusters

Grant number: 15/04117-5
Support type:Scholarships in Brazil - Scientific Initiation
Effective date (Start): May 01, 2015
Effective date (End): November 30, 2016
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal researcher:Francisco Bolivar Correto Machado
Grantee:Gabriel Freire Sanzovo Fernandes
Home Institution: Divisão de Ciências Fundamentais (IEF). Instituto Tecnológico de Aeronáutica (ITA). Ministério da Defesa (Brasil). São José dos Campos , SP, Brazil

Abstract

The main goal of the present project is to use molecular quantum chemistry methods to characterize small molecule clusters formed by aluminum atoms doped with a carbon atom, AlnC (n = 1-7). For the smallest system, AlC, you should use complete active space self-consistent (CASSCF) and multireference configuration interaction (MRCI) methods to characterize both ground state and several excited states, including those not yet characterized before. These methods include both static and dynamic correlations and they are the most appropriate methods for the characterization of the excited states and their radiative transition probabilities. For larger clusters, we should use monoconfigurational methods based on the wave function, as the coupled cluster with single and double excitations and with connected triples (CCSD (T)) method and methods based on the density functional theory. In short, we are concerned in carrying out systematic calculations to characterize some physical chemistry properties of the AlnC small clusters using computational chemistry methods with suitable basis set functions. (AU)