The possibility of decreasing the number of molecular integrals to be calculated by using the same basis of high symmetry for all molecules is disked.
On the validity of the simplest molecular orbital approximation for H+2 bonding
✍ Scribed by H. Krüger; F.S. Levin
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 430 KB
- Volume
- 46
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
We e\_xambze t& suIIicient conditkms for the appliclbdity of the rotaticg wave approximation (RWA) for high-order multiphoton exfitation (HOME) cif a -many4evel mdecular level structure. and demonstrate the breakdown of the R\YA for HOIS of the entire bound spectrum of a hforse osfilijtor\_ \ve prop
A common approximation used in ab initio molecular orbital calculations assumes that the changes in energy due to use of a larger basis set (as in the inclusion of polarization orbitals) and to allowance for electron correlation are additives. Thus, small basis sets may be used for correlated ab ini