Electronic structure of potassium clusters (K9, K15, K27) by the SCF X α(LSD) SW method

Pellégatti, A.; McMaster, Blair N.; Salahub, Dennis R.

doi:10.1016/0301-0104(83)85010-1

Cited by 18 publications

(4 citation statements)

References 27 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Many theoretical treatments such as self-consistent-field theory 9 and the bond-breaking model 10 have been used to provide structures and to explain the presence of magic numbers in alkali halide cluster ions. A direct determination of the structure is not possible; however, Martin 2 used total energy calculations to determine the most stable structures of [Na n Cl n-1 ] + cluster ions (n )1-18).…”

Section: Introductionmentioning

confidence: 99%

Effect of Lattice Energy Mismatch on the Relative Mass Peak Intensities of Mixed Alkali Halide Nanocrystals

Ahmadi

El‐Sayed

1997

J. Phys. Chem. A

View full text Add to dashboard Cite

The relative mass peak intensity distribution of the [M 14-n A n I 13 ] + mixed alkali halide nanocrystals containing a "magic" number of 14 metal cations (M and A) and 13 iodide anions is examined. These nanocrystals were generated through sputtering of mixed solid alkali halides using fast atom bombardment and analyzed by use of a double-focusing sector field mass spectrometer. The mass peak intensities of mixed cluster ions composed of two different metals relative to the "pure" nanocrystals (containing one or the other metal) are compared for two types of mixed cluster ions: one with small lattice energy mismatch, i.e., [Rb 14-n K n I 13 ] + cluster ions, and the other type with large lattice energy mismatch, i.e., [Cs 14-n A n I 13 ] + cluster ions where A is either Na, K, or Rb. In contrast to what was previously 1 found for clusters with small energy mismatch in which the rate of formation (which depends on the possible number of isomers that each mixed cluster ion can have) determines the relative intensities of mass peaks, the rate of eVaporation (i.e., the cluster instability) determines the relative mass peak intensities in salts with relatively large lattice energy mismatch. These results are consistent with our previously proposed kinetic model for the formation and decay of these clusters.

show abstract

Section: Introductionmentioning

confidence: 99%

Effect of Lattice Energy Mismatch on the Relative Mass Peak Intensities of Mixed Alkali Halide Nanocrystals

Ahmadi

El‐Sayed

1997

J. Phys. Chem. A

View full text Add to dashboard Cite

show abstract

“…The study was undertaken: (i) to determine whether the false energetic ordering of the closed and open forms of O1 (and perhaps S1) found in the DVM study (10) represents an intrinsic failure of local density functional theory or rather is due to inaccuracies in the particular method chosen to solve the local density equations; (ii) to complement our previous Xa-SW (8) and LCAO-Xa (13) studies of O3 by optimizing the geometries of both open and closed forms; (iii) to complement our previous Xa-SW study of S3 (24) with total energy results; (iv) to provide a further comparison (26)(27)(28)(29) of X a results with those obtained using a more accurate treatment of correlation in the underlying calculations on the homogeneous electron gas (30); and (v) to check for the possibility of broken-symmetry (antiferromagnetic) solutions (29) which might be suspected for the case of a singlet biradical. Our calculations indicate that: (i) for both O3 and S3 the open form is more stable.…”

Section: Introductionmentioning

confidence: 99%

Molecular and electronic structure of ozone and thiozone from LCAO local density calculations

Morin¹,

Foti²,

Salahub³

1985

Can. J. Chem.

View full text Add to dashboard Cite

, 1982 (1985). LCAO local de!sity calculations for ozone yield a ground state geometry in good agreement with experiment (R = 1.27 A vs. 1.278 A (exp.), 0 117.5" vs. 116.8" (exp.)). A second local minimum is found about 45 kcal/mol higher for a cyclic geometry (R = 1.44 A, 8 = 60"). For S, the calculations predict a bent ground state (R = 2.00 A, 0 = 1 16") with the cyclic geometry (R = 2.125 A, 0 = 58") about 15 kcal/mol higher.MARIO MORIN, ANIKO E. FOTI et DENNIS R. SALAHUB. Can. J. Chem. 63, 1982Chem. 63, (1985. Des rCsultats de calculs du type LCAO densit6 locale sont en bon accord avec I'expCrience pour la gComCtrie de I'ttat fondamental de I'ozone (R = 1.27A vs. 1.278 A (exp.); 0 = 117.5" vs. 116.8" (exp.)). Un deuxikme minimum local pour une gComCtrie cyclique (R = 1.44 A, 0 = 60' 1 est prCdit a une Cnergie plus 6levCe d'environ 45 kcal/mol. Pour S3 les calcujs prkdisent une gComCtrie ouverte (R = 2.00 A, 0 = 116") pour I'Ctat fondamental avec la forme cyclique (R = 2.125 A, 0 = 58") i peu prks 15 kcal/mol plus haute. IntroductionThe ozone molecule has been the object of numerous experimental (1-6) and theoretical (7-13) studies. Because of its high biradical character (7, 9, 11, 12) it has become a classic example of a case where single determinantal Hartree-Fock theory is inadequate. In the usual wave function theory at least two determinants must be mixed to achieve a reasonable qualitative description. On the other hand, X a (14-16) calculations, which should be viewed as approximate applications of density functional theory (17, 18), have yielded the correct singlet ground state and accurate values for the ionization potentials and many low-lying excitation energies (8, 13). These X a calculations were performed with either the scattered-wave (16) or LCAO (Gaussian) (19,20) version of the method and only the equilibrium geometry was considered. A direct optimization of the geometry was carried out by Laidlaw and Trsic (10) using the discrete variational (21, 22) X a (Hartree-Fock-Slater) method. 'Their results were discouraging in that a closed geometry having a bond angle near 60" and involving six n electrons was predicted to lie lower in energy than the experimentally observed open form (8 = 1 17") which involves four n electrons.Ozone's third row congener thiozone is less well characterized. Although S1 has been observed in sulfur vapour and liquid and its ionization potential is known (23) its structure has not been experimentally determined. Only a few electronic structure calculations have been performed for S3. The Xa-SW method was applied (24) to the study of structural changes accompanying oxidation or reduction. Examination of the orbital energies and wave functions led to the suggestion that an open form with an angle of about 120" would be a reasonable choice for the ground state.

show abstract

“…There have been many theoretical studies on potassium clusters, in particular, concerning the ground state properties, the most stable geometry, the ionization energy, and electron affinity . The first experimental work on potassium clusters was reported by Thompson and Lindsay, where the electron‐spin resonance (ESR) spectra of matrix‐isolated potassium atom clusters were studied .…”

mentioning

confidence: 99%

“…[6] There have been many theoretical studies on potassium clusters, in particular, concerning the ground state properties, the most stable geometry, the ionization energy, and electron affinity. [7][8][9][10][11][12][13][14][15] The first experimental work on potassium clusters was reported by Thompson and Lindsay, where the electron-spin resonance (ESR) spectra of matrix-isolated potassium atom clusters were studied. [16] The photoionization and the shell structure of potassium (K n , 3 < n < 30) clusters were studied by Saunders et al [17] and Knight et al [18] .…”

mentioning

confidence: 99%

Production and ionization energies of K_nF (n = 2–6) clusters by thermal ionization mass spectrometry

Veljković

Djustebek

Veljković

et al. 2012

Rapid Comm Mass Spectrometry

View full text Add to dashboard Cite

show abstract

Electronic structure of potassium clusters (K9, K15, K27) by the SCF X α(LSD) SW method

Cited by 18 publications

References 27 publications

Effect of Lattice Energy Mismatch on the Relative Mass Peak Intensities of Mixed Alkali Halide Nanocrystals

Effect of Lattice Energy Mismatch on the Relative Mass Peak Intensities of Mixed Alkali Halide Nanocrystals

Molecular and electronic structure of ozone and thiozone from LCAO local density calculations

Production and ionization energies of K_nF (n = 2–6) clusters by thermal ionization mass spectrometry

Contact Info

Product

Resources

About

Electronic structure of potassium clusters (K9, K15, K27) by the SCF X α(LSD) SW method

Cited by 18 publications

References 27 publications

Effect of Lattice Energy Mismatch on the Relative Mass Peak Intensities of Mixed Alkali Halide Nanocrystals

Effect of Lattice Energy Mismatch on the Relative Mass Peak Intensities of Mixed Alkali Halide Nanocrystals

Molecular and electronic structure of ozone and thiozone from LCAO local density calculations

Production and ionization energies of KnF (n = 2–6) clusters by thermal ionization mass spectrometry

Contact Info

Product

Resources

About

Production and ionization energies of K_nF (n = 2–6) clusters by thermal ionization mass spectrometry