Self-consistent field molecular

Pisani C 1978 Approach to the embedding problem in chemisorption in a self-consistent-field-molecular-orbital formalism Phys. Rev. B 17 3143... 

J. N. Murrell, A. J. Harget, Semi-empirical self-consistent-field molecular orbital theory of molecules John Wiley Sons, New York (1972). 

Murrell, J. N. Harget, A. J. Semi-empirical Self-consistent-field Molecular Orbital Theory of Mo/ecw/e Wiley Interscience, New York, 1971. 

Ab Initio Self-Consistent Field-Molecular Orbital Calculations Including Long-Range Coulomb Effects... 

Chipot, C., B. Maigret, J.-L. Rivail, andH. A. Scheraga. 1992. Modeling Amino Acid Side Chains. 1. Determination of Net Atomic Charges from Ab Initio Self-Consistent-Field Molecular Electrostatic Properties. J. Phys. Chem. 96, 10276-10284. 

Self-consistent field molecular orbital calculations by Fenske and coworkers have confirmed that nucleophilic additions to Fischer and related complexes [e.g., (CO)sCr=CXY, (T)5-C5H5)(CO)2Mn=CXY], are frontier orbital-controlled rather than charge-controlled reactions (7-9). Interaction of the HOMO of the nucleophile with the carbene complex LUMO (localized on Ca) destroys the metal-carbon w-interaction and converts the bond to a single one. 

Various theoretical methods (self-consistent field molecular orbital (SCF-MO) modified neglect of diatomic overlap (MNDO), complete neglect of differential overlap (CNDO/2), intermediate neglect of differential overlap/screened approximation (INDO/S), and STO-3G ab initio) have been used to calculate the electron distribution, structural parameters, dipole moments, ionization potentials, and data relating to ultraviolet (UV), nuclear magnetic resonance (NMR), nuclear quadrupole resonance (NQR), photoelectron (PE), and microwave spectra of 1,3,4-oxadiazole and its derivatives <1984CHEC(6)427, 1996CHEC-II(4)268>. 

Scattering, Reactive, in Molecular Beams (Herschbach). Self-Consistent Field Molecular-Orbital Treatment of 10 319... 

In view of the preceding considerations it should be emphasized that it is incorrect to talk about the self-consistent-field molecular orbitals of a molecular system in the Hartree-Fock approximation. The correct point of view is to associate the molecular orbital wavefunction of Eq. (1) with the N-dimen-sional linear Hilbert space spanned by the orbitals t/2,... uN any set of N linearly independent functions in this space can be used as molecular orbitals for forming the antisymmetrized product. 

Fu et al. [16] analyzed a set of 57 compounds previously used by Lombardo and other workers also. Their molecular geometries were optimized using the semiempirical self-consistent field molecular orbital calculation AMI method. Polar molecular surface areas and molecular volumes were calculated by the Monte Carlo method. The stepwise multiple regression analysis was used to obtain the correlation equations between the log BB values of the training set compounds and their structural parameters. The following model was generated after removing one outlier (Eq. 50) ... 

Fig. 2. Orbital energies (eV) and self-consistent field molecular orbitals of naphthalene.

Although the MEG model is essentially ionic in nature, it may also be used to evaluate interactions in partially covalent compounds by appropriate choices of the wave functions representing interacting species. This has been exemplified by Tossell (1985) in a comparative study in which MEG treatment was coupled with an ab initio Self Consistent Field-Molecular Orbital procedure. In this way, Tossell (1985) evaluated the interaction of C03 with Mg in magnesite (MgC03). Representing the ion by a 4-31G wave function, holding its... 

S2 emission—See Upper excited-state emission spectroscopy Self-consistent field molecular orbital and configuration interaction (SCF-MOCI) calculations, 23 Solvents, magnesium... 

Wakatsuki et al. (83JA1907) studied the transformation of cpCo(bisal-kyne) into cp-cobaltacyclopentadiene by ab initio self-consistent field-molecular orbital (SCF-MO) calculations. For the cpCo(bisalkyne), they... 

A molecular orbital calculation of the ultraviolet spectrum of the quinolizinium cation has been made employing self-consistent field molecular orbitals of the parent hydrocarbon.34 Of the four band positions calculated on this basis, only two have been observed. The calculated and observed values are given in Table IV. 

Finally, if we abandon Hiickel s topological approach altogether and consider more elaborate quantum-mechanical approaches, the concept of aromaticity derived purely from a consideration of -electrons becomes blurred and tends to disappear completely. In fact, allelectron methods allow the calculation of aromatic properties (Section V,B) of a given substance without introducing explicitly the concept of aromaticity. Certain authors, notably Dewar,19 have published resonance energies derived from self-consistent field molecular-orbital (SCF-MO) calculations, and these could be used as a measure of aromaticity. 

Over the past 20 years and, in particular since 1955, many theoretical studies of the electronic structure of pyrrole using the molecular orbital approach with varying degrees of refinement have been reported. The 7r-electronic structure of pyrrole has been extensively discussed in terms of both the simple Hiickel molecular orbital (LCAO) theory37- 41-55-65 and the more sophisticated self-consistent field molecular orbital method (SCFMO method).18- 66-77 Extended... 

A SELF-CONSISTENT FIELD MOLECULAR ORBITAL TREATMENT OF CARBONYL BASE STRENGTH... 

Julg et al.24 employed an approximation based on the self consistent field molecular orbital method to evaluate the average energy per atom for various structures. They calculate that whereas the normal b.c.c. structure is more stable for clusters containing more than 106 atoms, smaller clusters prefer to take up pentagonal symmetry. However, these authors make an important point, namely, that the calculated energies for different structures are very similar. Interconversion of different structures will be facile, and external factors such as the method of deposition, level of impurities, support effects, etc., may cause the less stable structure to grow. For example, impurities on... 

Mulliken, R.S., Criteria for the construction of good self-consistent-field molecular orbital wave functions, and the significance of L.A.A.O.M.O. population analysis, J. Chem. Phys., 36, 3428-3439, 1962. 

Nagata, C. A., A. Imamura, Y. Tagashira, and M. Kodama Semiempirical self-consistent field molecular orbital calculation of the electronic structure of the base components of nucleic acids. Bull. Chem. Soc. Japan 38, 1638 (1965). 

Poulsen, T., Kongsted J., Osted A., Ogilby P.R. and Mikkelsen KV., The combined multiconfigu-rational self-consistent-field/molecular mechanics wave function approach. J. ChemPhys. (2001) 115 2393-2400. 

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