Evaluation of atomic integrals for hybrid Gaussian type and plane-wave basis functions via the McMurchie-Davidson

M Tachikawa1, M Shiga

  • 1The Institute of Physical and Chemical Research (RIKEN), Hirosawa 2-1, Wako, Saitama 351-0198, Japan. m-tachi@postman.riken.go.jp

Related Concept Videos

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra. Schrödinger...
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
Line, Surface, and Volume Integrals01:15

Line, Surface, and Volume Integrals

A line integral for a vector field is defined as the integral of the dot product of a vector function with an infinitesimal displacement vector along a prescribed path. If the prescribed path is closed, the integrals reduce to a closed-line integral. The closed-contour integral of the vector field is referred to in terms of the circulation of the vector field around the closed path. A vector with zero circulation around every closed path is called a conservative field, while one with non-zero...
Substitutions in Multiple Integrals01:30

Substitutions in Multiple Integrals

Multiple integration is an important mathematical method used to calculate physical quantities distributed over a two-dimensional region, such as the total mass of an elliptical plate. In this process, the density function is evaluated throughout the entire region enclosed by the ellipse. The contributions from all points inside the boundary are then accumulated to determine the total mass.When integration is performed directly in rectangular coordinates, the elliptical boundary produces limits...