Hartree-Fock studies

Dispersion of Linear and Nonlinear Optical Properties of Benzene An Ab Initio Time-Dependent Coupled-Perturbed Hartree-Fock Study Shashi P. Kama, Gautam B. Talapatra and Paras N. Prasad Journal of Chemical Physics 95 (1991) 5873-5881... 

Moreover, 99 has been used as a catalyst ligand within the dihydroxylation of styrene [99JA1317]. Combined semiempirical and Hartree-Fock studies are presented for the formation of substituted pyridazines and some heterobetaines [99JOC9001,00H1065]. 

Barone, V., Adamo, C., 1996, Proton Transfer in the Ground and Lowest Excited States of Malonaldehyde A Comparative Density Functional and Post-Hartree-Fock Study , J. Chem. Phys., 105, 11007. 

Kesyczynski, J. Goodman, L., Kwiatkowski, J. S., 1997, Density Functional Theory and Post-Hartree-Fock Studies on Molecular Structure and Harmonic Vibrational Spectrum of Formaldehyde , Theor. Chem. Acc., 97, 195. 

Hartree-Fock study of hydrogen-bonded systems in the absence of basis-set superposition error the nucleic-acid base pairs 313... 

The analysis of Lawes et al. of the results of Table 3 above led to the result that the first- and second-order terms explicitly displayed above could give an accurate representation of Table 3, but now at constant atomic number Z. Furthermore, they noticed that there was a close relation between the derivatives(3 /9JV) n-z and (d2E/dN2) n-z. The obvious interest from the studies of Pyper and Grant prompted Lawes et al. to study further the relation of the above treatment of E(Z, N) to the Hartree-Fock studies. 

Causa, M., R. Dovesi, C. Pisani, and C. Roetti (1986c). Ah initio Hartree-Fock study of the MgO(OOI) surface. Surf. Sci. 175, 551-60. 

Nada, R., C. R. A. Catlow, R. Dovesi, and C. Pisani (1990). An ab initio Hartree-Fock study of a-quartz and stishovite. Phys. Chem. Mineral. 17, 353-62. 

Nowek, A. and Leszczynski, J., Ah initio investigation on. stability and properties of XYCO-HZ complexes. II Post Hartree-Fock studies on H CO —HF, Struct. Chem. 6,255-259 (1995). 

G. E. Scuseria, The Equilibrium Structure of C70 An Ab-Initio Hartree-Fock Study, Chem. Phys. Lett. 180, 451-456 (1991). 

Allen et al. [11] obtained for of 3-(l,l-dicyanonethenyl)-l-phenyl-4,5-dihydro-l//-pyrazole very good agreement between the measured quantity and the theoretical value calculated by combining this mean-field approximation with semiempirical P results. Typical p or determinations also include the ab initio CPHF (coupled-perturbed Hartree Fock) study of Hamada on 3-aminoxanthone (AX) and 2-methyl-4-nitroaniline (MNA) [12 13] in which... 

Some of the most impressive applications of modern ab initio computational chemistry must be in the field of Transition Metal catalysed reactions. One particularly comprehensive example is the Hartree-Fock study of the full cycle of olefin hydrogenation as catalysed by [Rh(PPh3)3Cl] [85] which is shown schematically in Fig. 5 in terms of the PH3 ligands employed in the theoretical work. 

Pati, R. and Kama, S.P., Ab initio Hartree-Fock study of electron transfer in organic molecules, J. Chem. Phys., 115, 1703, 2001. 

Fu L, Yaschenko E, Resca L and Resta R 1999 Hartree-Fock studies of surface properties of BaTiOj Phys. Rev. B 60 2697-703... 

Causa M, Doves R and Roetti C 1991 Pseudopotential Hartree-Fock study of seventeen lll-V and IV-IV semiconductors Phys. Rev. B 43 11 937-43... 

In a Hartree-Fock study of the strained hydrocarbons 1-7 [20], we found the interesting feature that there are invariably Is,min near the midpoints of the C-C bonds in the three-membered rings of 1 - 4, but not the C-C bonds of the four-membered rings of 4 - 7. In triprismane, 4, which has both types of rings, the bonds in the three-sided ends have Is,min the bonds connecting these ends do not. 

Even in cases where the SFR effects alone are negligible, their inclusion may be warranted to obtain a good description of SO effects. This is due to the fact that the all-electron SO operators probe the inner tails of the valence orbitals, and SFR effects on the position of the radial nodes of these orbitals are thus potentially important [114]. This is apparent in some of the conputational results obtained, e.g., fi-om a number of quasirelativistic all-electron Hartree-Fock studies of heavy-atom shieldings [82,116]. In contrast, in SO-ECP... 

In a quasirelativistic Hartree-Fock study of Te shifts in a number of tellurium compounds [47], SFR effects were relatively small even for the absolute shieldings and further cancelled out in the relative shifts. The same was foxuid in scalar relativistic DFT calculations [5,42,118]. Third-order SO effects, which were also considered in [47], were significant for shieldings but again largely cancelled for relative shifts. This confirms that HAHA SO effects on... 

Silvi, B., Bouaziz, A., and D Arco Ph., Pseudopotential periodic Hartree-Fock study of Mg2Si04 polymorphs olivine, modified spinel and spinel Phys. Chem. Minerals 20,333-340. 

Silvi, B. (1992) personal communication Silvi, B., Allavena, M., Hannachi, Y. and D Arco, Ph. (1992) Pseudopotential periodic Hartree-Fock study of the cristobalite phases of silica and germanium dioxide, J. Amer. Ceram. Soc. 75, 1239-1246. 

Catti, M., Dovesi, R., Pavese, A., and Saunders, V.R. (1991) Elastic constants and electronic structure of fluorite (CaFs) an ab initio Hartree-Fock study, J. Phys. Condens. Matter 3, 4151- 4164. 

D Arco, P., Jolly, L.H., and Silvi, B. (1992) Periodic Hartree- Fock study of B1-B2 reactions phase transition in CaO, Phys. Earth Planet. Inter. 72, 286-298. 

Catti, M., Pavese, A., Aprd, E., and Roetti, C. (1993) Quantum- mechanical Hartree-Fock study of calcite (CaCOs) at variable pressure, and comparison with magnesite (MgCOs), Phys. Chem. Minerals 20, 104-110. 

Silvi, B., D Arco, Ph., Saunders, V. R., and Dovesi, R. (1991) Periodic Hartree-Fock study of Minerals Tetracoordinated Silica Polymorphs. Phys. Chem. Minerals, 17, 674-680. 

Silvi, B., D Arco, Ph., and Causi, M. (1990) Periodic Pseudo-potential Hartree-Fock Study of a-quartz structure SiOj and Ge02. J. Chem. Phys., 93, 7225-7230. 

Jolly, L-H., SHvi, B., and D Arco, Ph. (1994) Periodic Hartree-Fock study of minerals Hexacoordinated Si02 and Ge02 polymorphs. Eur. J. Mineral., 6, 7-16. 

W. C. Mackrodt, E. A. Simson, N. M. Harrison, An ab initio Hartree-Fock study of the electron-excess gap states in oxygen-deficient rutile Ti02, Surf. Sci. 1997, 384(1-3), 192-200. 

Henderson, Eds., Academic Press, New York, 1975, p. 147. Hartree-Fock Studies of Electronic Structures of Crystalline Solids. 

Ab Initio Approach to Molecular Crystals A Periodic Hartree-Fock Study of Crystalline Urea. 

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