Stability, 343 Self consistent field

However, another study concluded that the changes of the hydrogen-bond stability may be important in biological processes. For these, the influence of local electric fields created by Li+, Na+, and Mg2+ ions on the properties and reactivity of hydrogen bonds in HF and HC1 dimer has been carried out by means of ab initio self-consistent field (SCF) method [33]. A few years later, the effect of intensity and vector direction of the external electric field on activation barriers of unimole-cular reactions were studied using the semiempirical MINDO/3 method [34]. However, both semiempirical and ab initio calculations were performed to study the multiplicity change for carbene-like systems in external electric fields of different configurations (carbene and silylene) and the factor that determines the multiplicity and hence the reactivity of carbene-like structures is the nonuniformity of the field [35]. 

Density Functional Theory, DFT (B3LYP), CASSCF (Complete Active-State Self-Consistent Field) and MRSD-CI (Multi-Reference Single-Double Correlation Interaction) calculations on the diatomic units AuO, AuO", AuO " and AuO " clearly show that stability of Au-0 bond reduces in this order. This trend is consistent with the molecular orbital diagram of AuO molecule presented in Fig. 10. 

P. Poulin, W. Essafl, and J. Bibette On the Colloidal Stability of Water-in-Oil Emulsions. A Self-Consistent Field Approach. J. Chem. Phys. B 103,5157 (1999). 

J. Paldus, Hartree-Fock Stability and Symmetry Breaking. In R. Garbo and M. Klobukowski (Eds.) Self-Consistent Field Theory and Applications (Elsevier, Amsterdam, 1990), pp. 1-45. 

Parkinson, E.L., Ettelaie, R., Dickinson, E. (2005). Using self-consistent-field theory to understand enhanced steric stabilization by casein-like copolymers at low surface coverage in mixed protein layers. Biomacromolecules, 6, 3018-3029. 

The concept of tunneling has recently been invoked to explain the mechanism of photodissociation of matrix-isolated molecules. Previously, photodissociation was customarily accounted for by the fact that transla-tionally hot photofragments escape from the cage and stabilize in separate matrix sites, thereby avoiding recombination. Using the time-dependent self-consistent field approximation for molecular dynamics simulations,... 

Karfunkel, H. R. Dressier, T. 1992 New hypothetical carbon allotropes of remarkable stability estimated by modified neglect of diatomic overlap solid-state self-consistent field computations. J. Am. chem. Soc. 114, 2285-2288. 

The contribution "Application of Meso-Scale Field-based Models to Predict Stability of Particle Dispersions in Polymer Melts" by Prasanna Jog, Valeriy Ginzburg, Rakesh Srivastava, Jeffrey Weinhold, Shekhar Jain, and Walter Chapman examines and compares Self Consistent Field Theory and interfacial Statistical Associating Fluid Theory for use in predicting the thermodynamic phase behavior of dispersions in polymer melts. Such dispersions are of quite some technological importance in the... 

Lanthanum to nitrogen bonds are present in the mixed COT complexes [242]. Cerium(IV) forming stable complexes with COT, Ce(COT)2 is characterized. Self-consistent field calculations showed [243] the ground state of cerocene to be almost entirely 4/ corresponding to the formula Ce3+(COT -5)2 rather than Ce4+(COT2)2 The methyl substituent in COT stabilizes the Ce(IV) complex which has a non-linear Cg-Ce-Cg angle of 176°. The two COT substituents are not staggered, and they are equidistant from cerium. 

Several theoretical studies of diazirinyl radicals have been undertaken. Multiconfiguration self-consistent field (MCSCF) calculations have been used to investigate the stability of, and isomerization between, the diazirinyl anion 6 and the open-chain biradical anion 7 (Scheme 1) <1995JPC6548>. Dimerization of aryldiazirinyl radicals has been explored by computational and experimental methods <2004PCCP756>. Both approaches support the predominance of the N-N dimer 9 over the isomeric C-N form 8. Furthermore, bimolecular dimer decomposition was shown to be considerably more favorable than the alternative unimolecular pathways. 

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