Molecular Orbitals of NO, NO⁺, and NO^–: A Computational Quantum Chemistry Experiment

Abstract

This computational experiment presents qualitative molecular orbital (QMO) and computational quantum chemistry exercises of NO, NO+, and NO–. Initially students explore several properties of the target molecules by Lewis diagrams and the QMO theory. Then, they compare qualitative conclusions with EHT and DFT calculations and explore discrepancies from the experimental results, obtained from Internet databases. Next, they investigate how several properties change with increasing basis set and obtain reliable electronic energies by extrapolation to an infinite basis set. This experiment explores not only quantum chemistry calculations, but also the power of qualitative reasoning. Additionally, it also investigates the behavior of some properties with increasing basis set and the accurate energy calculations by the extrapolation to an infinite basis set.

The Computational Design of Two-Dimensional Materials

“…In addition to the mandatory experiments, students are required to design an independent computational project in consultation with the instructor. They may choose an experiment that has already been published in this journal (e.g., refs − ), design a project that is relevant to research projects they have carried out in experimental groups, or explore technical aspects of first-principles calculations. This allows students to focus on topics that are interesting to them and is relevant to their diverse backgrounds.…”

New Computational Physical Chemistry Experiments: Using POGIL Techniques withab Initioand Molecular Dynamics Calculations

“…More recently, Hehre at Wavefunction, Inc published the comprehensive guide A Guide to Molecular Mechanics and Quantum Chemical Calculations (15). A number of molecular orbital (MO) experiments for use in the chemistry lab have been published (16)(17)(18). Among the prominent Physical Chemistry lab texts, Garland, Nibler and Shoemaker (19) include a few pages suggesting quantum chemistry extensions to some of the experiments, but state their focus is explicitly on laboratory measurement.…”

An Undergraduate Chemistry Lab Exploring Computational Cost and Accuracy: Methane Combustion Energy

“…Some recent educational articles, for example, do address the complexities of determining a "relevant computation" by introducing students to the method dependence of results and even some advanced techniques like basis set extrapolation. [15][16][17]24 However, model selection (and the logic to do so properly) is often a tangential topic, as students cannot be expected to understand the technical details of different models or have the time available to perform expensive benchmark analyses. This warrants creativity in developing lessons that guide students toward understanding the selection and justification for methods used in a computational study, which seems to persist as a weak spot in current undergraduate chemistry education.…”

“…As a consequence, undergraduate chemistry curricula now more frequently teach or at least expose students to computational chemistry and its applications. Some of the most natural places to graft computational chemistry training into an undergraduate curriculum have been general, organic, − and physical chemistry courses, − with students generally learning a handful of prototypical applications parallel to the main content of each respective course. Considering physical chemistry, in particular, the excellent curriculum presented as “PSI4Education” , sets a precedent for a highly effective pedagogy consisting of computational laboratories grounded in the utilization of the Psi4 software program .…”