Some limitations in the use of Morse potentials for calculating ideal strengths of metals
β Scribed by N.H Macmillan; A Kelly
- Publisher
- Elsevier Science
- Year
- 1973
- Weight
- 582 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0025-5416
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π SIMILAR VOLUMES
The operntor associated with the so-called "time derivative of the dipole acceleration" foorm;rlntloa of the oscillator strength has previously been found to be imalid for escitations to or from s-orbitats. It is shown that the use of n cut-off Coutomb potential teads to contributions of delta func
The performance of effective core potentials adjusted at the Hartree-Fock level but applied in density functional calculations has been tested in a set of calculations using various basis sets and/or core potentials. Test molecules have been the first-row transition-metal carbonyls Cr(CO),, Fe(CO),,