✦ LIBER ✦
Singlet-triplet energy gap in methylene using many-body methods
✍ Scribed by Samuel J. Cole; George D. Purvis III; Rodney J. Bartlett
- Book ID
- 103023501
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 470 KB
- Volume
- 113
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Many
-body methods are applied to the singlet-triplet energy gap in :CHz in a variety of basis sets. The best result obtained with a coupledcluster method that includes effects of triple excitations is 10.1 kcal/mol in a basis set of 74 contxacted Gaussian orbit&. The best full fourth-order MBFTresult is IL5 kcal/mol, dcmonstraring a residual infmile-ordcr cffwt cf l-4 kcal/mol. The accurate calculation of the singlet-triplet energy gap m methylene has long proven to be an intriguing problem for ab imtio quantum mechamcs.