Some aspects of the complex molecular orbitals method
✍ Scribed by J. Hendeković
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 664 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Calculations using the MNDO HE molecular\*rbital method predict that NHd, PH4 and H$3 are stable free radicals, and that local minima exist for H30 and H2Cl. The tendency of MNDO to overestimate the stability of such systems is traced to its neglect of overlap integrals. Results for Hz (both ground
A semi-empirical MO calculation has been %gcIe on a number of copper complexes which are of interest in EPR and in quantum chemistry: CuCI4 , CuCI $2 CuCI4~NH3)2. Debits aregix-enaboutthe charge distributiun, overlap populations, and sequence of o ital energies.
Numerical analysis revealed that the closed-shell complex molecular-orbital (CMO) wavefunctron. which describesa signifrcant part of the electron correlation in molecules, may be transformed mto a very simple pairing form. This feature of the CM0 method IS essential for developmg an efficient compl