Teaching quantum concepts in general chemistry with interactive computer software
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Teaching Quantum Concepts in General Chemistry with Interactive Computer Software. Alan D. Crosby 1 – ([email protected]). Peter Carr 2 Luciana S. Garbayo 2 Alexander Golger 1 1 Department of Chemistry, Boston University 2 School of Education, Boston University

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Teaching quantum concepts in general chemistry with interactive computer software

Teaching Quantum Concepts in General Chemistry with Interactive Computer Software

Alan D. Crosby1 – ([email protected])

Peter Carr2

Luciana S. Garbayo2

Alexander Golger1

1Department of Chemistry, Boston University

2School of Education, Boston University

http://quantumconcepts.bu.edu

Dan Dill1

Peter S. Garik2

Morton Z. Hoffman1


What s the problem with teaching quantum concepts in general chemistry
What’s the problem with teaching Quantum Concepts in general chemistry?

  • Anti-intuitive with respect to the macroscopic world

  • Demands the suspension of belief

  • Historical presentation in text books

  • Supporting graphics paint misleading and inaccurate images

  • Perpetuation of misconceptions


What s the problem with teaching general chemistry
What’s the problem with teaching general chemistry? general chemistry?

  • Passive learning with the lecture format

  • Solitary learning is the norm

  • Large discussion sections become mini-lectures

  • TA’s are often from different cultural, educational, and linguistic backgrounds

  • Textbooks are voluminous, and increasing in content


Do we really need to teach quantum concepts in general chemistry
Do we really need to teach Quantum Concepts in general chemistry?

  • The future belongs to the quantum

    • Nano-technology

    • Quantum lasers

    • Quantum computers

  • The foundation of modern science

    • Molecular medicine and drug design

    • Biochemical interactions

  • Beyond general chemistry

    • Organic

    • Inorganic

    • Physical

    • Biochemistry


What to do
What to do? chemistry?

  • Develop materials to enhance learning

  • Change the pedagogy to promote active learning


Project design basic principles
Project design: basic principles chemistry?

  • Quantum concepts unify the teaching of general, organic, inorganic, and physical chemistry.

  • Quantum concepts force us to confront how we know what we know about the physical world.

  • Students learn best through direct exploration and discovery.


Project summary
Project summary chemistry?

  • Visually oriented tools based on real-time rigorous numerical calculations.

  • Fun to use while discovering and exploring key features of fundamental quantum concepts.

  • Enable students to grasp the essence of the quantum concepts.

  • Builds a foundation upon which the teaching of modern chemistry is based.


Current project modules
Current project modules chemistry?

  • Schrödinger Shooter

    • Energy levels and wavefunctions that are solutions to the Schrödinger Equation in a given potential.

  • Atomic Explorer

    • Energy levels and shapes of atomic orbitals.

  • Bond Explorer

    • Bonding and energy levels for overlapping atomic orbitals to create molecular orbitals.

  • Diatomic Explorer

    • Bonding and energy levels for diatomic molecules.


Project modules in development
Project modules in development chemistry?

  • Hybridization Explorer

    • Potential energy surfaces and the force field that results in the directional bonding of key elements (e.g., B, Be, C, N, and O).

  • Reactivity Explorer

    • An extension of the concepts developed in the Bond and Hybridization Explorers; examine the force field that determines the reaction sites.

  • Spectral Explorer

    • Display laboratory spectra and compare with spectra that can result from energy transitions between molecular or atomic energy levels.


Curriculum reform
Curriculum reform chemistry?

  • Use of peer-led workshop model in honors level general chemistry

  • Required reading of text and supplementary material

  • Detailed discussions, group activities, and demonstrations in lecture section

  • Workshops on quantum concepts

    • Development of semi-quantitative understanding

    • Use of interactive software for active learning


Group investigations
Group investigations chemistry?

  • Discussion of wavefunction value, curvature, and kinetic energy (the Schrödinger Equation) without mathematics:

    curvature of ψ∝- kinetic energy × ψ

  • Sketching of wavefunctions for different simple potential energy functions:

    • Free electron

    • Linear ramp potential

    • Infinite vertical wall (particle in a box)

    • Finite vertical wall (particle “escapes”)

  • Variation of total energy

  • Normalization


Where are we
Where are we? chemistry?

  • Current application of PLTL

    • Honor-level general chemistry

    • Physical chemistry/quantum concepts

    • Inorganic chemistry

  • Development of advanced materials for physical chemistry based on the modules


Where are we going
Where are we going? chemistry?

  • PLTL across the curriculum

  • Introduction of the modules in other courses


Shooter workshop overview
“Shooter” workshop overview chemistry?

  • Part I – develop understanding

    • Qualitative “feel” for the Schrödinger Equation; qualitative and semi-quantitative interpretation.

    • Physical interpretation of potential energy functions, wavefunctions, and probability.

    • Free-hand sketching of expected wavefunctions for simple potential energy functions.

  • Part II – use the Schrödinger Shooter

    • Verify the results from Part I.

    • Examine more realistic potential energy functions.

    • Collect energy values as functions of quantized parameters.

    • Discover the origin of quantum numbers.


Acknowledgements
Acknowledgements chemistry?

Project funding:

  • Current: US Department of Education, Fund for the Improvement of Post Secondary Education (FIPSE), Award P116B020856, "Exploring Quantum Concepts in Chemistry: Active Discovery by Students in the General Chemistry Course."

  • Previous: NSF Grant REC 9554198 and a NSF minigrant subcontract from the University of Northern Colorado (REC-0095023).


How the schr dinger shooter works
How the Schrödinger shooter works chemistry?

  • Real-time Cooley-Numerov integration

  • Many potential energy functions

  • Adjustable interface of parameters

  • Multiple views and visualizations:

    • Value of the wavefunction (amplitude)

    • Amplitude squared (probability)

    • Range of parameters

    • Potential, kinetic, and total energy depiction


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