The electron affinity (EA) of the Cu atom IS computed uung large ST0 and CT0 basss sets at several levels of correhfion The best computed value IS 1 00 eV compared with the expenmentalvalue of 1.326 eV Rehtlvlstrc effects shghtlh decresse the EA.
On the electron affinities of the Ca, Sc, Ti and Y atoms
โ Scribed by Charles W. Bauschlicher Jr.; Stephen R. Langhoff; Peter R. Taylor
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 397 KB
- Volume
- 158
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
โฆ Synopsis
For the Ca, SC, Ti and Y atoms calculations are performed for the ground states of the neutrals and the ground and several lowlying excited states of the negative ions. Overall the computed electron affinities are in good accord with experiment. The calculations show the rapid stabihzation of the 3d orbital relative to the 4p as the nuclear charge increases. The 'F" and 3DD terms are found to be close in energy in SC-and in Y -This confirms earlier speculation that some of the peaks in the photodetachment spectra of Y-originate from the bound excited 'F" term of Y-.
๐ SIMILAR VOLUMES
A one-component spin-free no-pair Hamiltonian has been utilized IO study the influence of relativistic effects on the electron affinity of the copper atom. The calculations show that relativistic and correlation contributions are not independent. Differential relativistic effects are found to be sma
negative ion lormation in ethylene and l,%butadicne has been studied using high resolution, ION, energy electron scattering. Sharp structure in the total electron scattering cross section allows the adiabatic electron affinity of each molecule to be determined Icadin\_e to values of -1.55 + 0.1 eV T
Pbotodissociative production of ion pairs from Hz has been observed in the wavelength range 706-718 A at spectral resoWions of 0.4 and 0.22 A. From measured thresholds for production of H-from Hz molecules in each of the three lowest rotational states, the lower bound EAf.H) 5 0.754 \* 0.002 eV is o
The ability of approximate Density Functional Theory to calculate molecular electron affinities has been probed by a series of calculations on the hydrides CH,,, NH2, OH, and HC, as well as the multibonded species CN, BO, N1, OCN, and NO,. The simple Hartree-Fock Slater scheme lacks dynamic correlat