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Updated: Aug 8, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Thermodynamic and optical properties of HCOOH(H2O) and HCOOH(NH3)(H2O)( clusters at various temperatures and
Arnab Patla1, Ranga Subramanian1
1Department of Chemistry, Indian Institute of Technology Patna, 801103, India. ranga@iitp.ac.in.
Abstract:
Density functional theory has been used to compute the gas-phase geometries, binding energies, ZPE-corrected binding energies, BSSE-corrected binding energies, binding enthalpies, and binding free energies of HCOOH(H2O) and HCOOH(NH3)(H2O)( clusters with n = 1-8, 10, 12, 14, 16, 18, and 20. Enthalpies and free energies are calculated for a range of atmospherically relevant temperatures (T) and pressures (P) (from T = 298.15 K, P = 1013.25 hPa to T = 216.65 K, P = 226.32 hPa). The optical properties of those clusters have been studied at the CAM-B3LYP/aug-cc-pVDZ level of theory.
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