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Arthur M. Halpern; Yingbin Ge; Eric D. Glendening – Journal of Chemical Education, 2022
FINDIF is a Windows application that numerically solves the one-dimensional (1D) Schrödinger equation and displays the eigenstates, eigenvalues, and probability density of the system. FINDIF accepts both nonperiodic and periodic 1D potential energy functions as input and uses the finite difference method to evaluate the energy of the quantum…
Descriptors: Computer Software, Quantum Mechanics, Chemistry, Visualization
Agcali, Rahime Yagmur; Atik, Bahar; Bilgen, Ecenaz; Karli, Berfu; Danisman, Mehmet Fatih – Journal of Chemical Education, 2019
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…
Descriptors: Science Instruction, Undergraduate Students, College Science, Quantum Mechanics
Camrud, Evan; Turner, Daniel B. – Journal of Chemical Education, 2017
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…
Descriptors: Chemistry, Science Instruction, College Science, Graduate Study
Brom, Joseph M. – Journal of Chemical Education, 2017
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…
Descriptors: Chemistry, Science Instruction, Measurement Techniques, Scientific Concepts
Carlotto, Silvia; Zerbetto, Mirco – Journal of Chemical Education, 2014
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…
Descriptors: Science Instruction, Chemistry, College Science, Undergraduate Study
Martini, Sheridan R.; Hartzell, Cynthia J. – Journal of Chemical Education, 2015
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…
Descriptors: Science Instruction, Chemistry, Quantum Mechanics, College Science
Stewart, Brianna; Hylton, Derrick J.; Ravi, Natarajan – Journal of Chemical Education, 2013
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…
Descriptors: Science Instruction, College Science, Chemistry, Computer Assisted Instruction
Anderson, Bruce D. – Journal of Chemical Education, 2012
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…
Descriptors: Chemistry, Science Instruction, Quantum Mechanics, Mechanics (Physics)
Zuniga, Jose; Bastida, Adolfo; Requena, Alberto – Journal of Chemical Education, 2012
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…
Descriptors: Science Instruction, College Science, Undergraduate Study, Graduate Study
Singh, Gurmukh – Journal of Educational Technology Systems, 2012
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…
Descriptors: Undergraduate Students, Quantum Mechanics, Physics, Chemistry

Buist, G. J. – International Journal of Mathematical Education in Science and Technology, 1978
Designed to supplement conventional classes, computer packages have been developed for atomic and molecular orbitals, the Boltzmann distribution law, and quantum theory and spectroscopy. (MP)
Descriptors: Atomic Structure, Chemistry, Computer Assisted Instruction, Higher Education

Dykstra, Clifford E.; Schaefer, Henry F. – Journal of Chemical Education, 1977
Describes a graduate quantum mechanics projects in which students write a computer program that performs ab initio calculations on the electronic structure of a simple molecule. Theoretical potential energy curves are produced. (MLH)
Descriptors: Chemistry, College Science, Computer Assisted Instruction, Higher Education

Janis, F. Tim; Peterson, Eugene J. – Journal of Chemical Education, 1973
Descriptors: Chemistry, College Science, Computer Assisted Instruction, Instruction

Robiette, Alan G. – Journal of Chemical Education, 1975
Describes a student project which requires limited knowledge of Fortran and only minimal computing resources. The results illustrate such important principles of quantum mechanics as the variation theorem and the virial theorem. Presents sample calculations and the subprogram for energy calculations. (GS)
Descriptors: Chemistry, College Science, Computer Assisted Instruction, Computer Programs

Kari, Roy – Journal of Computers in Mathematics and Science Teaching, 1990
Described are several spreadsheet templates which use the functions of iteration and logical look-up which allow students to calculate and graph quantum mechanical functions and to simulate rotational and vibrational energy level and spectra. The templates are listed in the appendix. (KR)
Descriptors: Chemistry, College Science, Computation, Computer Assisted Instruction
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