Molecular Orbital Calculations of Excited States of H2

1962 ◽  
Vol 36 (8) ◽  
pp. 2140-2144 ◽  
Author(s):  
Joseph T. Zung ◽  
A. B. F. Duncan
Keyword(s):  
Molecular Orbital ◽  
Excited States ◽  
Molecular Orbital Calculations

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.

Molecular orbital calculations on dinitrogen trioxide, N2O3

1977 ◽  
Vol 30 (12) ◽  
pp. 2613 ◽  
Author(s):  
IJ Doonan ◽  
RGAR Maclagan
Keyword(s):  
Molecular Orbital ◽  
Excited States ◽  
Molecular Orbital Calculation ◽  
Molecular Orbitals ◽  
Basis Set ◽  
Molecular Orbital Calculations ◽  
Localized Molecular Orbitals ◽  
Expansion Technique ◽  
Doubly Excited ◽  
Slater Basis

A minimal Slater basis set molecular orbital calculation on dinitrogen trioxide, N2O3, is reported. In the evaluation of integrals, non-NDDO integrals were calculated by the 3G/s expansion technique. Analysis of the wave function obtained shows weak bonding between the nitrosyl and nitro fragments and a very weak attractive interaction between the cis- oxygens. The molecular orbitals for N2O3 were expanded in terms of the NO and NO2 molecular orbitals. A correlation diagram linking the N2O3 orbitals with the NO and NO2 orbitals is presented. The localized molecular orbitals for N2O3 are analysed. A configuration interaction calculation involving the ground state and nine doubly excited state configurations is reported. Two excited states have significant contributions. A comparison is made between the results obtained by using a 3G/S expansion and a calculation using a 2G/S expansion.

The photochemistry of stilbene: some s. c. f. molecular orbital calculations

1967 ◽  
Vol 298 (1455) ◽  
pp. 453-466 ◽  
Keyword(s):  
Double Bond ◽  
Potential Energy ◽  
Molecular Orbital ◽  
Excited States ◽  
Ground State ◽  
Electron Distribution ◽  
Stable State ◽  
Quantitative Agreement ◽  
Molecular Orbital Calculations ◽  
Fluorescent Spectra

Potential energy diagrams for ground and excited states have been calculated approximately for trans stilbene and several geometrical configurations, including a planar cis form, generated by twisting about the central double bond. The calculations show that on twisting the lowest triplet 3 B becomes the most stable state, and that the π -electron distribution of this state in the perpendicular model is equivalent to separation into two benzyl systems. The lowest singlet 1 A that corresponds to the ground state in cis and trans stilbene does not separate in this way. Quantitative agreement is obtained with observed thermal and spectroscopic evidence. The potential energy diagrams provide a satisfactory interpretation of the qualitative features of the ultraviolet and fluorescent spectra, the absence of phosphorescence, and the mechanisms of the thermal, the photochemical and the photosensitized isomerization reactions.

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