Use of Mo/ller-Plesset Perturbation Theory in Molecular Calculations: Spectroscopic Constants of First Row Diatomic Molecules.
Journal Article
·
· Journal of Chemical Physics
- BATTELLE (PACIFIC NW LAB)
The convergence of Mo/ller–Plesset perturbation expansions (MP2–MP4/MP5) for the spectroscopic constants of a selected set of diatomic molecules (BH, CH, HF, N2, CO, and F2) has been investigated. It was found that the second-order perturbation contributions to the spectroscopic constants are strongly dependent on basis set, more so for HF and CO than for BH.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1770379
- Report Number(s):
- PNNL-SA-29506
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 12 Vol. 108; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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