Fully ab initio atomization energy of benzene via W2 theory

Details Fully ab initio atomization energy of benzene via W2 theory Fully ab initio atomization energy of benzene via W2 theory

2001-05-18

arxiv.org/abs/physics/0105060v1

Journal of Chemical Physics 115, 2051-2054 (2001)

Physics

Chemical Physics

J. Chem. Phys., accepted. RevTeX, 12 pages

Scientific paper

10.1063/1.1385363

The total atomization energy at absolute zero, (TAE$_0$) of benzene, C$_6$H$_6$, was computed fully {\em ab initio} by means of W2h theory as 1306.6 kcal/mol, to be compared with the experimentally derived value 1305.7+/-0.7 kcal/mol. The computed result includes contributions from inner-shell correlation (7.1 kcal/mol), scalar relativistic effects (-1.0 kcal/mol), atomic spin-orbit splitting (-0.5 kcal/mol), and the anharmonic zero-point vibrational energy (62.1 kcal/mol). The largest-scale calculations involved are CCSD/cc-pV5Z and CCSD(T)/cc-pVQZ; basis set extrapolations account for 6.3 kcal/mol of the final result. Performance of more approximate methods has been analyzed. Our results suggest that, even for systems the size of benzene, chemically accurate molecular atomization energies can be obtained from fully first-principles calculations, without resorting to corrections or parameters derived from experiment.

Affiliated with

Also associated with

No associations

Rating

Fully ab initio atomization energy of benzene via W2 theory does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Fully ab initio atomization energy of benzene via W2 theory, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Fully ab initio atomization energy of benzene via W2 theory will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-197653