화학공학소재연구정보센터
Chemical Physics Letters, Vol.402, No.1-3, 54-56, 2005
Method-dependent relative stability of hydrogen bonded and pi-pi stacked structures of the formic acid tetramer
One H-bonded (planar) and one stacked (vertical) structures of the formic acid tetramer were investigated using extended basis sets at the HF, B3LYP, PW91PW91, and MP2 levels of theory. At the HF, B3LYP, and PW91PW91 theoretical levels, the H-bonded structure is more stable than the stacked one. At the ab initio MP2 correlated level, the stacked structure is more stable than the H-Bonded one. (C) 2004 Elsevier B.V. All rights reserved.