Ab Initio SCF Procedure with Localized Molecular Orbitals of Fragments

1975 ◽  
Vol 30 (11) ◽  
pp. 1499
Author(s):  
J. Koller ◽  
A. Ažman
Keyword(s):  
Ab Initio ◽  
Molecular Orbitals ◽  
Basis Set ◽  
Localized Orbitals ◽  
Localized Molecular Orbitals ◽  
Molecular Systems

An ab initio procedure is described with a basis set of localized orbitals of the fragments. The method was tested on three molecular systems. The results are in agreement with the results of LCAO calculations

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.

Ammonia oxide. II. Bonding and calculated properties

1976 ◽  
Vol 29 (2) ◽  
pp. 241 ◽  
Author(s):  
BT Hart
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Population Analysis ◽  
Molecular Orbitals ◽  
Mulliken Population Analysis ◽  
Mulliken Population ◽  
Localized Molecular Orbitals

An ab initio wavefunction has been used to calculate the localized molecular orbitals, Mulliken population analysis, one-electron properties and e.s.c.a. chemical shifts for the hypothetical molecule, ammonia oxide. Interpretation of these results, particularly when compared with those for ammonia, has allowed some insight to be gained into the electronic structure of the molecule. Calculated properties for the stable tautomeric structure, hydroxylamine, are also reported. It is hoped that the calculations reported in this paper will stimulate experimentalists in attempts to isolate ammonia oxide.

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