We present a method for computing intermolecular energies of large molecules based on a suitable fragmentation scheme, which allows one to express the complete interaction energy as a sum of interaction energies between pairs of fragments. The main advantage consists in the possibility of using standard ab initio quantum methods to evaluate the fragment energies. For the 4-n-pentyl-4'-cyanobiphenyl (5CB) dimer, the present results indicate that the most favorite arrangement corresponds to an antiparallel side-by-side geometry with a stabilization energy of about 16 kcal/mol. It is shown that, by the present method, the interaction energy of the 5CB dimer can be evaluated for all geometrical conformations and, in principle, it can be used for bulk simulations. (C) 2002 American Institute of Physics.
Calculation of the intermolecular energy of large molecules by a fragmentation scheme: Application to the 4-n-pentyl-4 '-cyanobiphenyl (5CB) dimer
Prampolini G
2002
Abstract
We present a method for computing intermolecular energies of large molecules based on a suitable fragmentation scheme, which allows one to express the complete interaction energy as a sum of interaction energies between pairs of fragments. The main advantage consists in the possibility of using standard ab initio quantum methods to evaluate the fragment energies. For the 4-n-pentyl-4'-cyanobiphenyl (5CB) dimer, the present results indicate that the most favorite arrangement corresponds to an antiparallel side-by-side geometry with a stabilization energy of about 16 kcal/mol. It is shown that, by the present method, the interaction energy of the 5CB dimer can be evaluated for all geometrical conformations and, in principle, it can be used for bulk simulations. (C) 2002 American Institute of Physics.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
