Structure, Carbonyl Vibrational Frequencies, and Local Energy Decomposition of Binding Energy in Formaldehyde Clusters, (HCHO)n=1-10.

Abstract

In this work, structures, vibrational frequencies, and binding energies of formaldehyde clusters, (HCHO)n=1-10, are investigated by using global optimization genetic algorithm followed by density functional theory calculations and local energy decomposition (LED) analysis at the high-end DLPNO-CCSD(T) level of theory. With the use of genetic algorithm, different structures of all clusters are generated, which are further refined by the quantum chemical geometry optimization technique. From those structures, the conformer with the lowest energy is chosen and used for further analysis. The variation in carbonyl stretching frequency with change in cluster size is discussed and compared with available experimental data. Furthermore, by using standard and advanced LED analysis, different components of the binding energy are studied in all clusters and their variations with cluster size are also discussed.