PHYS 438 
According to the definition of correlation energy contribution of a functional group, the correlation energy contributions of CH_{3}, CH_{2} and HO groups in CH_{3}(CH_{2})_{m}OH (m=04) systems are calculated and studied at MP2OPT2/6311++G(d) level. The results indicate that though the correlation energy contributions of CH_{3}, CH_{2} and HO groups show somewhat dependence on the length of chain in molecule, the CH_{2} group at more distant position far from CH_{3} and HO groups can be considered as the “standard” methylene group and the value of Ecorr(CH_{2}) is transferable in CH_{3}(CH_{2})_{m}OH systems. The excellent fitting relationship between the total correlation energy and the number of methylene groups shows that the total correlation energy is a linear function of the number of methylene groups in the system. Therefore the total correlation energies of large linear alkyl alcohols can be reproduced and predicted by using the group contribution model with substantial saving in computational time.

Poster Session
7:30 PM10:00 PM, Wednesday, 13 September 2006 Moscone Center  Hall D, Poster
Division of Physical Chemistry 