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Formation and Stability of High-Spin Alkali Clusters - Max-Born
Formation and Stability of High-Spin Alkali Clusters - Max-Born

... Finally, high-spin states of Li-clusters appear to have significantly higher binding energies and cannot be considered as van-der-Waals clusters [9]. Hence, even high-spin states might not be carried by the droplets. If already on that account Li-clusters are not agglomerated on helium droplets or, ...
Modern Methods in Drug Discovery
Modern Methods in Drug Discovery

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Band Theories
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... In order to do this revisit basic ideas of molecular orbitals Molecular Orbitals for Diatomic Molecules These orbitals are formed from linear combinations of the atomic orbitals. They differ from the atomic orbitals in that they are new orbitals that spread out over the molecule Can we solve Schrodi ...
The Mole - Firelands Local Schools
The Mole - Firelands Local Schools

M.Sc. CCSS 2010
M.Sc. CCSS 2010

Path Integrals in Quantum Mechanics
Path Integrals in Quantum Mechanics

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Complex symmetric operators

... 1. Complex symmetric operators This section is a brief introduction to complex symmetric operators, a certain class of Hilbert space operators which arise in complex analysis, matrix theory, functional analysis, and even quantum mechanics. The basic definitions and examples are discussed in [8, 10, ...
Correlation Functions and Diagrams
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A short description how to calculate absorption and energy transfer
A short description how to calculate absorption and energy transfer

... the method, it is applied to study optical absorption and the coherent-incoherent transition of energy transfer in ringshaped molecular aggregates [6], as they appear, e.g., in the light-harvesting units of some bacteria. We consider QAs where the wave functions of different monomers do not overlap ...
Chapter 37 - Semiclassical quantization
Chapter 37 - Semiclassical quantization

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Finite size scaling for critical parameters of simple diatomic molecules

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... problem shows up in many guises in physical chemistry and is not restricted at all to finding atomic orbitals. We will use a very powerful way of finding solutions to this problem that can be used in precisely the same way for such diverse problems as finding the eigenfunctions of the rigid rotor, t ...
Modern Methods in Drug Discovery
Modern Methods in Drug Discovery

... Removal of one electron  ionization potential In general a disturbance by an electric field can be expressed in the form of a Taylor expansion. In the case of an external electrical field F the induced dipole moment ind is obtained as: ...
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... Therefore finding the approximate ground state of the Hamiltonian is equivalent to solving Eq. (5). Up to now we have followed the standard variational procedure. Solving Eq. (5) requires fixing the perpendicular wave functions Ue , Uh , determining the effective Coulomb potential V (ρ), and solving ...
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... admits an infinite-dimensional solution space: Assuming F(x) solves (3.5) and f (x) is a meromorphic function with period i hβ, then also f (x)F(x) solves (3.5). This state of affairs is the main reason that analytic difference operators cannot be readily studied within the well-established Hilbert ...
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Glossary - The Open University

... determine the eigenvalues and eigenfunctions of an eigenvalue equation. bound state (91) A stationary state in which one part of a system is always found in close proximity to another part of the same system. Bound states have discrete energy eigenvalues, which lie below the energies of states of th ...
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Coupled cluster

Coupled cluster (CC) is a numerical technique used for describing many-body systems. Its most common use is as one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry. It essentially takes the basic Hartree–Fock molecular orbital method and constructs multi-electron wavefunctions using the exponential cluster operator to account for electron correlation. Some of the most accurate calculations for small to medium-sized molecules use this method.The method was initially developed by Fritz Coester and Hermann Kümmel in the 1950s for studying nuclear physics phenomena, but became more frequently used when in 1966 Jiři Čížek (and later together with Josef Paldus) reformulated the method for electron correlation in atoms and molecules. It is now one of the most prevalent methods in quantum chemistry that includes electronic correlation.CC theory is simply the perturbative variant of the Many Electron Theory (MET) of Oktay Sinanoğlu, which is the exact (and variational) solution of the many electron problem, so it was also called ""Coupled Pair MET (CPMET)"". J. Čížek used the correlation function of MET and used Goldstone type perturbation theory to get the energy expression while original MET was completely variational. Čížek first developed the Linear-CPMET and then generalized it to full CPMET in the same paper in 1966. He then also performed an application of it on benzene molecule with O. Sinanoğlu in the same year. Because MET is somewhat difficult to perform computationally, CC is simpler and thus, in today's computational chemistry, CC is the best variant of MET and gives highly accurate results in comparison to experiments.
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