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Published on: May 7, 2019
Quantum chemical exploration of formaldehyde clusters (H2 CO)n (n = 2-4)
Koichi Ohno1,2, Yoshitomo Kodaya3, Hideo Yamakado4
1Institute for Quantum Chemical Exploration, Kaigan 3-9-15, Minato-ku, Tokyo, 108-0022, Japan.
Abstract:
Global exploration of equilibrium structures and interconversion pathways on the quantum chemical potential energy surface (PES) is performed for (H2 CO)n (n = 2-4) by using the Scaled Hypersphere Search-Anharmonic Downward Distortion Following (SHS-ADDF) method. Density functional theoretical (DFT) calculations with empirical dispersion corrections (D3) yielded comparable results for formaldehyde dimer in comparison with recent detailed studies at CCSD(T) levels. Based on DFT-D3 calculations, trimer and tetramer structures and their stabilities were studied. For tetramer, a highly symmetrical S4 structure was found as the most stable form in good accordance with experimentally determined tetramer unit in the formaldehyde crystal. © 2018 Wiley Periodicals, Inc.
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