Abstract
In this study, large basis set correlated calculations were performed on H2CO, the transition state for loss of H2 and the H2+CO products. The aim was to determine the complete basis set limit for a variety of commonly used theoretical methods. It was found that the convergence of the barrier height and dissociation energy with respect to basis set size is rapid. Convergence with respect to the degree of correlation recovery was also rapid. Geometrics and vibrational normal modes were obtained at the same levels of theory. Further by using small corrections, higher order correlation, core/valence, and scalar relativistic effects were accounted.
| Original language | English |
|---|---|
| Pages (from-to) | 218-226 |
| Number of pages | 9 |
| Journal | Journal of Chemical Physics |
| Volume | 113 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - Jul 1 2000 |
Fingerprint
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Barrier for the H2CO→H2+CO reaction : a discrepancy between high-level electronic structure calculations and experiment. / Feller, David; Dupuis, Michel; Garrett, Bruce C.
In: Journal of Chemical Physics, Vol. 113, No. 1, 01.07.2000, p. 218-226.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Barrier for the H2CO→H2+CO reaction
T2 - a discrepancy between high-level electronic structure calculations and experiment
AU - Feller, David
AU - Dupuis, Michel
AU - Garrett, Bruce C.
PY - 2000/7/1
Y1 - 2000/7/1
N2 - In this study, large basis set correlated calculations were performed on H2CO, the transition state for loss of H2 and the H2+CO products. The aim was to determine the complete basis set limit for a variety of commonly used theoretical methods. It was found that the convergence of the barrier height and dissociation energy with respect to basis set size is rapid. Convergence with respect to the degree of correlation recovery was also rapid. Geometrics and vibrational normal modes were obtained at the same levels of theory. Further by using small corrections, higher order correlation, core/valence, and scalar relativistic effects were accounted.
AB - In this study, large basis set correlated calculations were performed on H2CO, the transition state for loss of H2 and the H2+CO products. The aim was to determine the complete basis set limit for a variety of commonly used theoretical methods. It was found that the convergence of the barrier height and dissociation energy with respect to basis set size is rapid. Convergence with respect to the degree of correlation recovery was also rapid. Geometrics and vibrational normal modes were obtained at the same levels of theory. Further by using small corrections, higher order correlation, core/valence, and scalar relativistic effects were accounted.
UR - http://www.scopus.com/inward/record.url?scp=0034227721&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0034227721&partnerID=8YFLogxK
U2 - 10.1063/1.481788
DO - 10.1063/1.481788
M3 - Article
AN - SCOPUS:0034227721
VL - 113
SP - 218
EP - 226
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 1
ER -