Advances in Quantum ChemistryJohn R. Sabin, Erkki J. Brändas Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. This volume continues the tradition with high quality and thorough reviews of various aspects of quantum chemistry. It contains a variety of topics that include an extended and in depth discussion on the calculation of analytical first derivatives of the energy in a similarity transformed equation of motion couples cluster method. |
Contents
| 1 | |
Autoionizing States of Atoms Calculated Using Generalized Sturmians | 103 |
Mathematical Elements of Quantum Electronic Density Functions | 121 |
Theory and Application to Molecular Systems | 209 |
New Perspectives in Chirality | 227 |
On the Canonical Formulation of Electrodynamics and Wave Mechanics | 249 |
Stopping PowerWhat Next? | 299 |
| 321 | |
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Common terms and phrases
algorithm amplitudes analytical gradient approximate associated atomic basis set Besalú calculations Carbó-Dorca CCSD CCSD-based CCSD/PT chain-rule Chem Chemistry chiral coefficients constructed convex Coulomb defined density function density matrix derivatives diagonalization subspace differentiation discussed dynamics effective density matrix eigenvectors electrodynamics electronic enantiomer energy functional EOM-CCSD expectation value formulation gradient expressions Hamiltonian Hilbert Hilbert space hypermatrix intermediate density matrix kinetic energy Lagrange multiplier Lagrangian linear Lorenz gauge matrix elements Maxwell–Schrödinger Minkowski norm molecular molecule Nooijen obtained operators orbitals parameters perturbation Phys potential projectile properties pure-excitation Quantum Chem Quantum Chemistry quantum mechanical R.J. Bartlett reference root scalar product scalar product Schrödinger equation Section similarity transformation solution space STEOM STEOM-CCSD STEOM-CCSD/PT structure symmetry Table tagged set theory three-body tion transformed Hamiltonian two-body unit shell variational vector semispace wave function wavefunction
Popular passages
Page 318 - ... established and that further advances are to be sought chiefly in the rigorous application of these principles to all the phenomena which come under our notice. . . . An eminent physicist has remarked that the future truths of Physical Science are to be looked for in the sixth place of decimals.