Visualization of Orbitals (1)

Unit - I Lesson 1 Theory of Atomic and Molecular Orbitals

Students? Visualization and Conceptual Understanding of Atomic Orbitals Using a Virtual Environment

In order to understand various aspects of student understanding of atomic orbitals, we have built a 3-D virtual environment – “Virtual Water” – to support the learning of some concepts of Physics and Chemistry at the final high school and first-year university levels. It is centered in the microscopic structure of water and explores, among others, concepts related to atomic and molecular orbita...

Gaussian Expansions of Orbitals.

Using numerical calculations and analytic theory, we examine the convergence behavior of Gaussian expansions of several model orbitals. By following the approach of Kutzelnigg, we find that the errors in the energies of the optimal n-term even-tempered Gaussian expansions of s-type, p-type, and d-type exponential orbitals are εn s ∼ exp(−π(3n)), εn ∼ exp(−π(5n)), and εn ∼ exp(−π(7n)), respectiv...

Orbitals in Quantum Chemistry

Orbitals, on the one hand, are often considered as auxiliary quantities without physical meaning for various reasons. Slater determinants, e.g., Hartree-Fock or Kohn-Sham determinants, are invariant with respect to unitary transformations of the occupied orbitals. Within densityfunctional theory (DFT) orbitals frequently are considered as quantities that merely generate the electron density but...

Energy Ordering of Molecular Orbitals

Orbitals are invaluable in providing a model of bonding in molecules or between molecules and surfaces. Most present-day methods in computational chemistry begin by calculating the molecular orbitals of the system. To what extent have these mathematical objects analogues in the real world? To shed light on this intriguing question, we employ a photoemission tomography study on monolayers of 3,4...