Cyclopentadiene stability: quantum Monte Carlo, coupled cluster,and density functional theory determinations
Journal Article
·
· Molecular Physics
OSTI ID:878512
The stability of cyclopentadiene is determined using quantum Monte Carlo in both the VMC and DMC variants, HF, CCSD(T), LDA, and the BPW91, B3PW91, BLYP, B3LYP generalized gradient approximation (GGA) density functional theory methods. a comparison with available experimental data shows that the GGAs perform significantly better than LDA and HF for structure optimization. The cyclopentadiene atomization energy calculations reveal that the GGA methods are in fairly good agreement with the DMC result, although a range of {approx}20 kcal mol{sup -1} is observed among different functionals. Less satisfactory agreement is obtained with the other methods.
- Research Organization:
- Ernest Orlando Lawrence Berkeley NationalLaboratory, Berkeley, CA (US)
- Sponsoring Organization:
- USDOE Director. Office of Energy Research. Office of BasicEnergy Sciences. Chemical Sciences Division and Materials SciencesDivision; National Science Foundation Grant DMR-9520554
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 878512
- Report Number(s):
- LBNL--48756; BnR: KC0202030
- Journal Information:
- Molecular Physics, Journal Name: Molecular Physics Journal Issue: 4 Vol. 96; ISSN MOPHAM; ISSN 0026-8976
- Country of Publication:
- United States
- Language:
- English
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