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Quantum chemical exploration of formaldehyde clusters (H 2 CO) n ( n = 2–4)
Author(s) -
Ohno Koichi,
Kodaya Yoshitomo,
Yamakado Hideo
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25220
Subject(s) - quantum chemical , formaldehyde , quantum chemistry , chemistry , materials science , physics , computational chemistry , crystallography , molecule , quantum mechanics , crystal structure , organic chemistry , supramolecular chemistry
Global exploration of equilibrium structures and interconversion pathways on the quantum chemical potential energy surface (PES) is performed for (H 2 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 S 4 structure was found as the most stable form in good accordance with experimentally determined tetramer unit in the formaldehyde crystal. © 2018 Wiley Periodicals, Inc.