Articles you may be interested inElectronic structure and ground state properties of A4[Cu4O4] (A=Li, Na, K and Rb): A first principle study AIP Conf. A b i n i t i o ground state properties of neutral X2Y and ionic X2Y+ (X,Y=Li, Na, K) alkali trimers J. Chem. Phys. 87, 2854 (1987); 10.1063/1.453073 Groundstate properties of alkali dimers and their cations (including the elements Li, Na, and K) from a b i n i t i o calculations with effective core polarization potentialsThe ground state properties of Lix Na 4 _ x (x = 0-4) were investigated using extended basis Hartree-Fock calculations. The existence of substitution isomers was found for the mixed alkali clusters and planar singlet ground states were found for all clusters, including the isomers. The optical response of the clusters was modeled via configuration interactionsingles (CIS) in the hope of helping to interpret the experimental data. CIS results were found comparable to experiment at lower excitation energies, but inadequate at higher energies due to the neglect of doubles and higher excitations. Some exploration of the excited state surfaces of Li4 and of one isomer of Liz Na z is also reported. Comparisons are made between CIS calculations, experiment, and multireference doubly excited configuration interaction calculations.

No abstract

Photodepletion spectroscopy was used to obtain electronic absorption data for Na5, Na6, and Na7 in a wavelength range from 420–770 nm. Measurements were rationalized using several models, ranging from classical electrostatic to ab initio large-scale configuration-interaction calculations. As in previous studies of Na4, Na8, and Na20, classical Mie–Drude theory applied to appropriately dimensioned metal droplets describes the gross but not a number of fine-structure features of the spectra observed. In contrast, ab initio large-scale configuration-interaction predictions of vertical electronic excitations from specific ground-state geometries can more fully account for the measurements. Theory–experiment comparison suggests that Na6 is predominantly formed under our molecular-beam conditions in a planar or near-planar structure. In contrast, the spectrum obtained for Na7 is consistent with a three-dimensional topology.

No abstract

Photodepletion spectra (415–763 nm, 10 Å effective resolution) were obtained for LiNa3 and Li2Na2 and compared to previous Na4 and Li4 measurements as well as to model calculations ranging from classical electrostatic to ab initio molecular orbital. Findings include (i) the assignment of planar rhombic singlet ground states for both molecules; (ii) in Li2Na2, the possibleobservation of predominantly one of three energetically close-lying planar rhombic or near rhombic substitution isomers; and (iii) in the sodium/lithium tetramer series, evidence for increasing localization of itinerant valence electrons with increasing cluster lithium content.