Titlebook: New Trends in Quantum Systems in Chemistry and Physics; Volume 1 Basic Probl J. Maruani,Christian Minot,Stephen Wilson Book 2001 Springer S

沐浴

Symmetry-separated (σ+π) , Bent-bond (Ω) Models of First-row Transition-metal Methylene Cationsd characteristics of chemical bonding in the monocationic molecular systems MCH.,+ (M=Sc-Co). The present paper concentrates on a general study of two alternative representations of the metal-ligand double bond, namely the σ+π and bent (Ω) bond descriptions. The close equivalence of these two models

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共同时代

Proton Transfer and Non-dynamical Correlation Energy in Model Molecular Systemsynamical correlation energies were evaluated and analyzed with different basis sets. It has been shown that the barrier heights calculated with CASPT2 are not very different from those of single-determinantal methods, e.g. MP2. Therefore we conclude that hydrogen-bonded systems may be treated at a g

Halfhearted

Large Amplitude Motions in Electronically Excited States: A Study of the S1 Excited State of Formic rgy levels were evaluated by the variational method using free-rotor basis functions for torsional coordinates and harmonic-oscillator basis functions for wagging coordinates. A comparison of the calculated band spectrum to the jet-cooled excitation spectrum allowed for the assignments of a number o

使腐烂

Ab-initio Harmonic Analysis of Large-amplitude Motions in Ethanol Dimersdifferent minimum energy conformations. The energy differences among the stable structures are relatively low. All of them may be present in the same sample. Dimerization shifts the whole spectrum to higher frequencies. The six new intermolecular modes push up the remaining vibrational modes which b

侵略主义

An Implementation of the Configuration-selecting Multi-reference Configuration-interaction Method oninants. We demonstrate the scalability of the method for up to 128 nodes on the IBM-SP2 and for up to 256 nodes on the CRAY-T3E. We elaborate on the specific adaptation of the transition residue-based matrix element evaluation scheme that ensures the scalability and load-balancing of the method.

paltry

Relativistic Valence Bond Theory and its Application to Metastable XE2lculation of many-center integrals. The electronic structure of the metastable (5..6.+5..6.) Xenon molecule is calculated and the influence of different configurations on the formation of the molecule is analyzed.

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PATHY

Are Exact Kohn-Sham Potentials Equivalent to Local Functions?nt to local potential functions. Specializing this theory to the exchange-only problem in a Hartree-Fock model, for which exact solutions are known, this assumption is tested in a situation relevant to real atoms. It is shown that the assumption fails.

思考才皱眉

Many-electron Sturmians Applied to Atoms and Ions in Strong External Fieldse automatically optimized, convergence is rapid, and a solution to the many-electron Schrödinger equation, including correlation, is found directly, without the use of the SCF approximation. This technique is applied to atomic ions in external fields so strong that treatments based on perturbation theory are not possible.