Physics – Chemical Physics
Scientific paper
2001-01-10
Journal of Computational Chemistry 22, 1297-1305 (2001)
Physics
Chemical Physics
RevTeX, 20 pages. J. Comput. Chem., in press JCC10266/F-204 (Paul von Ragu\'e Schleyer festschrift) Supplementary material: co
Scientific paper
A long-standing controversy concerning the heat of formation of methylenimine has been addressed by means of the W2 (Weizmann-2) ab initio thermochemical approach. Our best calculated values, DeltaHf298(CH2NH)=21.1+/-0.5 kcal/mol and DeltaHf298(CH2NH2+)=179.4+/-0.5 kcal/mol, are in good agreement with the most recent measurements but carry a much smaller uncertainty. As a by-product, we obtain the first-ever accurate anharmonic force field for methylenimine: upon consideration of the appropriate resonances, the experimental gas-phase band origins are all reproduced to better than 10 cm-1. Consideration of the difference between a fully anharmonic zero-point vibrational energy and B3LYP/cc-pVTZ harmonic frequencies scaled by 0.985 suggests that the calculation of anharmonic zero-point vibrational energies can generally be dispensed with, even in benchmark work, for rigid molecules.
Liebman Joel F.
Martin Jan M. L.
Oliveira Glenisson de
Silwal Indira K. C.
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