Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science
Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based on each other. From the contents:
* Relativistic Theory of a Free Electron: Dirac?s Equation
* Dirac Theory of a Single Electron in a Central Potential
* Many-Electron Theory I: Quantum Electrodynamics
* Many-Electron Theory II: Dirac-Hartree-Fock Theory
* Elimination of the Small Component
* Unitary Transformation Schemes
* Relativistic Density Functional Theory
* Physical Observables and Molecular Properties
* Interpretive Approach to Relativistic Quantum Chemistry
From beginning to end, the authors deduce all the concepts and rules, such that readers are able to understand the fundamentals and principles behind the theory. Essential reading for theoretical chemists and physicists.
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angular momentum ansatz approximation atomic nucleus basis functions basis set calculations chapter Chem classical coefficients computational coordinates Coulomb covariant defined denoted density depend derived differential Dirac equation Dirac Hamiltonian Dirac–Hartree–Fock discussed DKH Hamiltonian eigenvalue electrodynamics electromagnetic fields energy operator equation of motion expectation value explicitly expression formalism four-component free-particle gauge given by Eq Hamiltonian Hartree–Fock Hence hydrogen-like atoms inertial frames integrals interaction energy introduced kinetic Lagrangian Lett linear Lorentz boost Lorentz transformations magnetic fields many-electron mec2 methods molecular molecules momentum operator negative-energy nonrelativistic nuclear charge nucleus obtained orbitals parameters particle Pauli Phys potential energy properties Quantum Chem quantum chemistry quantum mechanics quantum number radial functions relativistic effects relativistic quantum relativistic quantum chemistry scalar potential Schrödinger series expansion Slater determinant small component solution spin spinors symmetry tensor tion two-component two-electron unitary transformation vector potential velocity wave function yields