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Ab initio spectroscopy of Van der Waals molecules: a comparison of three different theoretical methods applied to NeHF and NeDF
| Content Provider | Semantic Scholar |
|---|---|
| Author | Newton, David P. Bichoutskaia, Elena Wheatley, Richard J. |
| Copyright Year | 2004 |
| Abstract | Three ab initio methods, namely MP2, CCSD(T) and SIMPER-1K, are used to calculate the intermolecular potential between neon and a rigid HF molecule. The energies of Van der Waals rovibrational bound states are calculated from the potential energy surfaces, and compared with previously published high-resolution spectra. The MP2 method does not predict all the observed bound states, but the SIMPER-1K and CCSD(T) methods both give good agreement with the experimental results. Using the SIMPER-1K method, rotational constants differ from experiment by less than 10%, stretching and bending frequencies by less than 3% and centrifugal distortion constants by less than 4%. |
| Starting Page | 70 |
| Ending Page | 75 |
| Page Count | 6 |
| File Format | PDF HTM / HTML |
| DOI | 10.1016/j.cplett.2004.06.018 |
| Volume Number | 393 |
| Alternate Webpage(s) | http://ebesley.chem.nottingham.ac.uk/publications/pdf/CPL-2004,393,70.pdf |
| Alternate Webpage(s) | https://doi.org/10.1016/j.cplett.2004.06.018 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
