The symmetric deorthogonalization and the constrained variation method for atoms and molecules
β Scribed by Tetsuo Morikawa
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 234 KB
- Volume
- 65
- Category
- Article
- ISSN
- 0375-9601
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
A variational procedure for calculating upper and lower bounds for the logarithm of the average energy cf excitation InZ in the theory of the stopping power of :Itoms and molecules is described. The upper and lower bounds for lnlof the hydrogen atom are calculated. '?he author is' greatly indebted
## Abstract We present analytic refinements and applications of the deformed atomic densities method [FernΓ‘ndez Rico, J.; LΓ³pez, R.; RamΓrez, G. J Chem Phys 1999, 110, 4213β4220]. In this method the molecular electron density is partitioned into atomic contributions, using a minimal deformation cri
We report ab initio and AM1 calculations on CZ4 in octahedral symmetry, including geometry optimization and vibrational analysis. The heats of formation and first ionization potentials of CZ4 and C6e are computed.