The journal Helvetica Chimica Acta (Helvetica) publishes original and significant ... Tetrahedron. Tetrahedron Lett. Theor. Chim. Acta. Top. Curr. Chem.
Theor. Chim. Acta. Author(s): F Plasser, M. Barbatti, AJA Aquino, H Lischka. Publication date: 1977. Read this article at. ScienceOpenPublisher. Bookmark.
Volume 117 January - May 2007. May 2007, issue 5-6. Theoretical and Computational Chemistry in Italy. April 2007, issue 4. March 2007, issue 3. February 2007, issue 2. Special Issue: ECCC10.
theory is presently so high, a problem such as the planarity of borazine is most effectively attacked from this point of view. We have optimized the geometry of borazine using the valence dou-ble-r6-31G basis set and find an unambiguous D3h symmetry for the ground state having a total energy of -241.06923 au. The
Dolg M, Stoll H, Savin A, Preuss H (1989) Theor Chim Acta 75:173. Google Scholar 14. Dolg M, Stoll H, Preuss H (1989) J Chem Phys 90:1730. Google Scholar 15. Schwerdtfeger P, Dolg M, Schwarz WHE, Bowmaker GA, Boyd PWD (1989) J Chem Phys 91:1762. Google Scholar 16.
Volume 117 January - May 2007. May 2007, issue 5-6. Theoretical and Computational Chemistry in Italy. April 2007, issue 4. March 2007, issue 3. February 2007, issue 2. Special Issue: ECCC10.
Dec 27, 2021 · For more than 50 years, TCA has published high-quality papers in all fields of theoretical chemistry, computational chemistry, and modeling. The journal continues to be a premier forum both for fundamental studies as well as applications.
04.06.1998 · The Colle–Salvetti method for calculating the correlation energy [Theor. Chim. Acta 37, 329 (1975)] is generalized to treat cases in which the reference function not a Hartree–Fock one, but a many‐determinant wave function. Through calculations on atoms and diatomic molecules it is shown that this generalized approach gives the ‘‘experimental,’’ non‐relativistic …
For quantitative description of a molecular charge distribution it is convenient to dissect the molecule into well-defined atomic fragments. A general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei. This prescription yields well-localized bonded-atom …
The ansatz Ψ= (1+1/2r12)Φ+χ with Φ the bare nuclear (or screened nuclear) wave function and χ expanded in products of one-electron functions is explored for second-order perturbation theory and for variational calculations of the ground state of Helium-like ions.The energy increments E l (2) corresponding to the partial wave expansion of χ go asymptotically as l−8, while …
27.12.2021 · For more than 50 years, TCA has published high-quality papers in all fields of theoretical chemistry, computational chemistry, and modeling. The journal continues to be a premier forum both for fundamental studies as well as applications.
The terms in the resulting expressions are then transformed into a canonical form so that all equivalent terms can be combined. Finally, the equations are compiled into a simple representation which can be rapidly interpreted by a Fortran program. This symbol manipulator has been applied to open-shell coupled cluster theory.
Polarization functions are added in two steps to a split-valence extended gaussian basis set: d-type gaussians on the first row atoms C. N, O and F and p-type gaussians on hydrogen. The same d-exponent of 0.8 is found to be satisfactory for these four atoms and the hydrogen p-exponent of 1.1 is adequate in their hydrides. The energy lowering due to d functions is found to depend on …
Acta Phys. -Chim. Sin. ›› 2018, Vol. 34 ›› Issue (5): 503-513. doi: 10.3866/PKU.WHXB201709252. Special Issue: Special issue for Chemical Concepts from Density Functional Theory • ARTICLE • Previous Articles Next Articles
23.12.2021 · Helvetica Chimica Acta. Helvetica Chimica Acta publishes high-quality research from all fields of chemical sciences in monthly issues. Research Articles, Reviews and Perspectives are welcome. Since the relaunch in 2017, Helvetica has been published in …
Tyutyulkov N, Schuster P, Polansky OE (1983) Theor Chim Acta 63:291. Google Scholar 2. Tyutyulkov N, Polansky OE, Schuster P, Karabunarliev S, Ivanov CI (1985) Theor Chim Acta 67:211. Google Scholar 3. Dewar NJ (1969) The MO theory of organic chemistry. McGraw-Hill, New York. Google Scholar 4.
31.08.1998 · A new algorithm is presented for obtaining points on a steepest descent path from the transition state of the reactants and products. In mass‐weighted coordinates, this path corresponds to the intrinsic reaction coordinate. Points on the reaction path are found by constrained optimizations involving all internal degrees of freedom of the molecule.
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