The molecular structure of a germene GeR2 (r = CH(Sime3)2) by gas electron diffraction; self-consistent-field molecular orbital calculations on stannene, SnH2, and distannene, Sn2H4

1984 ◽  
Vol 276 (1) ◽  
pp. c1-c4 ◽  
Author(s):  
Torgny Fjeldberg ◽  
Arne Haaland ◽  
Birgitte E.R. Schilling ◽  
Hans V. Volden ◽  
Michael F. Lappert ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Molecular Orbital ◽  
Gas Electron Diffraction ◽  
Molecular Orbital Calculations ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Ab initio molecular orbital calculations of the ground and excited states of the permanganate and chromate ions

1970 ◽  
Vol 320 (1541) ◽  
pp. 161-173 ◽  
Keyword(s):  
Molecular Orbital ◽  
Excited States ◽  
Slater Type Orbitals ◽  
Molecular Orbital Calculations ◽  
Field Equations ◽  
Chromate Ions ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
State Wavefunctions

The bonding in the permanganate and chromate ions is described by means of self-consistent field molecular orbital calculations employing a basis of Slater type orbitals expanded in Gaussian type functions. A new procedure for the solution of the self-consistent field equations is described and applied to the ions studied here. Excited state wavefunctions are calculated using configuration interaction considering all singly excited configurations involving all virtual and valence orbitals. The calculated transition energies and transition moments are compared with those from the experimental electronic spectra.

The molecular structure of a germacyclobutane by gas electron diffraction and ab initio molecular orbital calculations

1997 ◽  
Vol 536-537 ◽  
pp. 217-221 ◽  
Author(s):  
Arne Haaland ◽  
Svein Samdal ◽  
Tor G. Strand ◽  
Maxim A. Tafipolsky ◽  
Hans Vidar Volden ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Gas Electron Diffraction ◽  
Molecular Orbital Calculations
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