Pii: S0166-1280(98)00551-x
نویسندگان
چکیده
The Direct Reaction Field approach is briefly reviewed. Preliminary reports of the calculations on solvent induced shifts in the p* ← n transition of acetone in various solvents, and the dissociation of tert-butyl chloride in water are given. q 1999 Elsevier Science B.V. All rights reserved.
منابع مشابه
Pii: S0166-1280(99)00011-1
s / Journal of Molecular Structure (Theochem) 463 (1999) 41–43 43 Potential energy surfaces and dynamics of chemical reactions
متن کاملPii: S0166-1280(98)00338-8
The hydrogen bond interaction between acetone and water is investigated at the ab initio MBPT/CC levels using different approximations and basis sets. At the highest level the binding energy is obtained as 5.6 kcal mol. Analysis of the electron correlation effects shows only a very mild influence on the binding energy. Study of the blue shift of the n! p transition of acetone in water shows tha...
متن کاملPii: S0166-1280(99)00412-1
Local exchange-correlation functionals are defined for different systems with spherical symmetry, by requiring that they reproduce the correct exchange-correlation energy and exchange-correlation potential (up to a constant). For comparison, the results with the uniform electron gas local density approximation and a generalized gradient approximation are also shown. q 2000 Elsevier Science B.V....
متن کاملPii: S0166-1280(98)00598-3
The ab initio molecular structures and vibrational frequencies for several transition metal heptoxides X2O7 n2 (n 0, 2, 4) were calculated using effective core potentials at the HF and DFT (B3LYP) levels. The relative merits of different valence basis set arrangements were tested by comparison with experimental results available, in particular with gas-phase Re2O7 molecular structure and vibr...
متن کاملPii: S0166-1280(00)00405-x
We report on the implementation and initial applications of an integral-driven algorithm of the configuration-selecting multireference configuration interaction method for massively parallel architectures with distributed memory. The transition-residue based matrix element evaluation allows the treatment of Hilbert spaces of 10 determinants, correlating up to 50 electrons. We demonstrate the sc...
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تاریخ انتشار 1999