Characterizing structures, energetics, and spectra of species on the (1,3)[H, C, As] potential energy surfaces: A high-level theoretical contribution

Author(s)

Menezes Silva, Vitor H. ^[1] ; Ornellas, Fernando R. ^[1]

Affiliation

^[1] Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Av Lineu Prestes 748, BR-05508000 Sao Paulo, SP - Brazil

• Document type: Journal article
• Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY; v. 226, FEB 5 2020.
• Web of Science Citations: 0

Abstract

The ground and the low lying electronic states of structures on the (1,3){[}H, C, As] potential energy surfaces were investigated with the highly correlated theoretical approaches CCSD(T), CCSD(T)-F12b, and CASSCF/MRCI along with the series of correlation consistent (aug-cc-pVnZ, n = D, T. Q 5) basis sets. Energetic and spectroscopic parameters were obtained at the complete basis set limit, and the effect of core-valence correlation on these properties evaluated. Fundamental frequencies were also computed with the variational configuration interaction (VCI) approach. Heats of formation at 0 and 298.15 K were estimated for HCAs and CH, AsH, CAs, and HCAs, as well as the calculation of ionization potentials for HCAs. Comparisons of the present results with literature ones for the systems HCN/HNC, HCP/HPC highlight similarities and differences among these systems. Altogether, this investigation provides a very reliable characterization of the species on the surfaces and should guide future experimental studies on these systems. (C) 2019 Elsevier B.V. All rights reserved. (AU)

• FAPESP's process: 18/06591-4 - Spectroscopic studies of neutral and ionic diatomic systems and of molecular reactions of dications with molecules and atoms in the gas phase
• Grantee: Fernando Rei Ornellas
• Support Opportunities: Regular Research Grants