Role of coupling of internal and external rotations on the ab initio determination of entropy and heat capacity of gas-phase alkanes

P. Vansteenkiste, V. Van Speybroeck, D. Van Neck, M. Waroquier

Poster

Conference / event / venue

EUCO-CC4, 4th European Conference on Computational Chemistry

Assisi, Italy

Sunday, 1 September, 2002 to Friday, 6 September, 2002