Understanding the concepts of quantum mechanics has always been a challenge for undergraduate students. This is especially so because many of the introductory (analytically solvable) systems and problems discussed in textbooks are seemingly abstract. Using approximate experimental demonstrations of such systems and problems have been shown to be…

Numerous computational and spectroscopic studies have demonstrated the decisive role played by nonadiabatic coupling in photochemical reactions. Nonadiabatic coupling drives photochemistry when potential energy surfaces are nearly degenerate at avoided crossings or truly degenerate at unavoided crossings. The dynamics induced by nonadiabatic…

The concept of wave-particle duality in quantum theory is difficult to grasp because it attributes particle-like properties to classical waves and wave-like properties to classical particles. There seems to be an inconsistency involved with the notion that particle-like or wave-like attributes depend on how you look at an entity. The concept comes…

We propose an articulated computational experiment in which both quantum mechanics (QM) and molecular mechanics (MM) methods are employed to investigate environment effects on the free energy surface for the backbone dihedral angles rotation of the small dipeptide N-Acetyl-N'-methyl-L-alanylamide. This computation exercise is appropriate for an…

Computational chemistry is commonly addressed in the quantum mechanics course of undergraduate physical chemistry curricula. Since quantum mechanics traditionally follows the thermodynamics course, there is a lack of curricula relating computational chemistry to thermodynamics. A method integrating molecular modeling software into a semester long…

A systematic way to understand the intricacies of quantum mechanical computations done by a software package known as "Gaussian" is undertaken via an undergraduate research project. These computations involve the evaluation of key parameters in a fitting procedure to express a Slater-type orbital (STO) function in terms of the linear…

Many quantum mechanical models are discussed as part of the undergraduate physical chemistry course to help students understand the connection between eigenvalue expressions and spectroscopy. Typical examples covered include the particle in a box, the harmonic oscillator, the rigid rotor, and the hydrogen atom. This article demonstrates that…

The screened Coulomb potential, or Yukawa potential, is used to illustrate the application of the single and linear variational methods. The trial variational functions are expressed in terms of Slater-type functions, for which the integrals needed to carry out the variational calculations are easily evaluated in closed form. The variational…

The present article is primarily targeted for the advanced college/university undergraduate students of chemistry/physics education, computational physics/chemistry, and computer science. The most recent software system such as MS Visual Studio .NET version 2010 is employed to perform computer simulations for modeling Bohr's quantum theory of…

The "quantum efficiency" (QE) is an important property of a light detector. This quantity can be determined in the undergraduate physics laboratory. The experimentally determined QE of a silicon photodiode appeared to be in reasonable agreement with expected values. The experiment confirms the quantum properties of light and seems to be a useful…

Different programs have been developed for the simulation of physics experiments by using TI-57 programmable calculators. Two of these programs, describing the simulation of a successive radioactive decay and the random motion of a gas molecule, are presented. (Author/SK)

This report describes evaluations of two courses which were conducted, primarily through participant observation, in 1981. A general introduction looks at simulation in computer assisted learning (CAL) and at use of simulation CAL in the Open University science faculty. The first study discussed was based largely on a tutor's observations of…

Describes eight applications of the use of computers in teaching chemistry. Includes discussions of audio frequency measurements of heat capacity ratios, quantum mechanics, ab initio calculations, problem solving using spreadsheets, simplex optimization, faradaic impedance diagrams, and the recording and tabulation of student laboratory data. (TW)

The main purpose of this symposium was to find new ideas and resources for the evaluation and improvement of physics education on all levels. The papers included in this document are entitled: (1) "Quality of Physics Teaching Through Building Models and Advancing Research Skills"; (2) "Evaluation of Physics Education in Terms of Its…