화학공학소재연구정보센터
Chemical Physics Letters, Vol.369, No.5-6, 597-604, 2003
Calculation of packing structure of methanol solid using ab initio lattice energy at the MP2 level
The ab initio MO based lattice energy minimization method, which have been recently proposed, is applied to the calculation of the packing structures of methanol crystal, alpha- and beta-phases. We employed the correlated wavefunction level of theory, the second order Moller-Plesset perturbation theory (MP2), for the calculation of the lattice energy. The lattice parameters optimized at the MP2/6-31++G** level for alpha-phase were in good agreement with the experimental values and these for beta-phase were in moderate agreement with the experiment. The averaged relative errors of the calculated cell lengths were 0.9% and 6.2% for alpha- and beta-phases, respectively. (C) 2003 Elsevier Science B.V. All rights reserved.