• Study Resource
  • Explore
    • Arts & Humanities
    • Business
    • Engineering & Technology
    • Foreign Language
    • History
    • Math
    • Science
    • Social Science

    Top subcategories

    • Advanced Math
    • Algebra
    • Basic Math
    • Calculus
    • Geometry
    • Linear Algebra
    • Pre-Algebra
    • Pre-Calculus
    • Statistics And Probability
    • Trigonometry
    • other →

    Top subcategories

    • Astronomy
    • Astrophysics
    • Biology
    • Chemistry
    • Earth Science
    • Environmental Science
    • Health Science
    • Physics
    • other →

    Top subcategories

    • Anthropology
    • Law
    • Political Science
    • Psychology
    • Sociology
    • other →

    Top subcategories

    • Accounting
    • Economics
    • Finance
    • Management
    • other →

    Top subcategories

    • Aerospace Engineering
    • Bioengineering
    • Chemical Engineering
    • Civil Engineering
    • Computer Science
    • Electrical Engineering
    • Industrial Engineering
    • Mechanical Engineering
    • Web Design
    • other →

    Top subcategories

    • Architecture
    • Communications
    • English
    • Gender Studies
    • Music
    • Performing Arts
    • Philosophy
    • Religious Studies
    • Writing
    • other →

    Top subcategories

    • Ancient History
    • European History
    • US History
    • World History
    • other →

    Top subcategories

    • Croatian
    • Czech
    • Finnish
    • Greek
    • Hindi
    • Japanese
    • Korean
    • Persian
    • Swedish
    • Turkish
    • other →
 
Profile Documents Logout
Upload
C500 Projects
C500 Projects

... atom dictates the kinetics. Such interesting chemistry is also found in many atmospheric chemical problems as a result we are currently applying this methodology to problems in biological chemistry and atmospheric chemistry. In addition, for problems where a quantum mechanical treatment of nuclei is ...
magnetochemistry Magnetic Properties and the Superatom Character of 13-Atom Platinum Nanoclusters
magnetochemistry Magnetic Properties and the Superatom Character of 13-Atom Platinum Nanoclusters

Two-electron state from the Floquet scattering matrix perspective
Two-electron state from the Floquet scattering matrix perspective

... discuss how to measure a two-particle distribution function via the energy resolved shot noise. Though the distribution function provides only partial information on the emitted two-particle state, nevertheless, it already demonstrates an essential feature of the state of two fermions propagating to ...
Valence Bond Theory
Valence Bond Theory

... carbon atoms there must a sharing of one, two, and three electron pairs in order to obtain a stable octet around the carbon atoms. ...
High-order impulse approximation for calculating pulsed-field recombination F. Robicheaux
High-order impulse approximation for calculating pulsed-field recombination F. Robicheaux

Exponential Decay of Quantum Wave Functions
Exponential Decay of Quantum Wave Functions



Lecture 8 Gaussian basis sets CHEM6085: Density Functional Theory
Lecture 8 Gaussian basis sets CHEM6085: Density Functional Theory

Isolated-core excitations in strong electric fields. I. Theory F. Robicheaux
Isolated-core excitations in strong electric fields. I. Theory F. Robicheaux

Variational Methods Applied to the Particle in a Box ©
Variational Methods Applied to the Particle in a Box ©

... The above plot already reveals reasonable agreement between the trial function and the actual wavefunction. Now that we have a suitable trial function, we can illustrate the Variation Theorem by using equation (3) to estimate the energy and compare the value to the actual ground state energy. Exerci ...
Spontaneous Emission and Superradiance
Spontaneous Emission and Superradiance

Quantum Monte Carlo Methods Chapter 14
Quantum Monte Carlo Methods Chapter 14

Real-time, real-space implementation of the linear response time
Real-time, real-space implementation of the linear response time

LINEAR DIFFERENTIAL EQUATIONS by L. Boutet de Monvel
LINEAR DIFFERENTIAL EQUATIONS by L. Boutet de Monvel

Interpretation of quantum mechanics by the double solution theory
Interpretation of quantum mechanics by the double solution theory

... is never strictly the case in nature, due to the inevitable existence of some spectral width. I knew that if the complex wave is represented by a Fourier integral, i.e. by a superposition of components, these latter only exist in the theoretician’s mind, and that as long as they are not separated by ...
The pseudodifferential operator square root of the Klein
The pseudodifferential operator square root of the Klein

... parametric for a differential operator, that is, an inverse of the differential operator up to C” functions. For applications in physics and treating the subject by an intrinsic calculus see Fulling and Kennedy.’ In addition, PseudodifFerential operators can also be used to formulate generalizations ...
FIFTY YEARS OF EIGENVALUE PERTURBATION
FIFTY YEARS OF EIGENVALUE PERTURBATION

1 Indentifying Unknown #M20 via Infrared Spectroscopy, Mass
1 Indentifying Unknown #M20 via Infrared Spectroscopy, Mass

... de calculated and will shed light on the number of double and/or triple bonds and the possibility of a ringed structure. Once the molecular formula is determined based on the information presented in both the IR and mass spectra, the 13C NMR contributes by determining symmetry and carbon bonding env ...
Imaging and Tuning Molecular Levels at the Surface of a Gated
Imaging and Tuning Molecular Levels at the Surface of a Gated

Lft} (rr
Lft} (rr

Action-dependent wave functions: Definition
Action-dependent wave functions: Definition

propagation methods for quantum molecular dynamics
propagation methods for quantum molecular dynamics

... pseudo-spectral elementary mapping step, thus creating a well-balanced schemethat enables highly accurate molecular dynamical calculations. The rapid implementation of time-dependent quantum mechanical methods into molecular dynamics has been behind these developments. Just a decade ago, time-depend ...
IV Stoichiometry - s3.amazonaws.com
IV Stoichiometry - s3.amazonaws.com

Fourier Concentration from Shrinkage
Fourier Concentration from Shrinkage

Incoherent dynamics in neutron
Incoherent dynamics in neutron

... accuracy required in the description of the interaction between the microsystem and the apparatus acting as optical device. The question of the description of the dynamics of a microsystem interacting with a system having many degrees of freedom ~e.g., matter seen as an optical medium characterized ...
< 1 ... 18 19 20 21 22 23 24 25 26 ... 68 >

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.
  • studyres.com © 2025
  • DMCA
  • Privacy
  • Terms
  • Report