PGOPHER PGOPHER, a Program for Simulating Rotational, Vibrational and Electronic Structure, C. M. Western, University of Bristol, http://pgopher.chm.bris.ac.uk PGOPHER version 8.0, C M Western, 2014, University of Bristol Research Data Repository, doi:10.5523/bris.huflggvpcuc1zvliqed497r2 is a general purpose program for simulating and fitting rotational, vibrational and electronic spectra. As it uses a graphical user interface the basic operation is sufficiently straightforward to make it suitable for use in undergraduate practicals and computer based classes. This talk will present two experiments that have been in regular use by Bristol undergraduates for some years based on the analysis of infra-red spectra of cigarette smoke and, for more advanced students, visible and near ultra-violet spectra of a nitrogen discharge and a hydrocarbon flame. For all of these the rotational structure is analysed and used to explore ideas of bonding. The talk will discuss the requirements for the apparatus and the support required. Other ideas for other possible experiments and computer based exercises will also be presented, including a group exercise. The PGOPHER program is open source, and is available for Microsoft Windows, Apple Mac and Linux. It can be freely downloaded from the supporting website http://pgopher.chm.bris.ac.uk. The program does not require any installation process, so can be run on student’s own machines or easily setup on classroom or laboratory computers.

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PGOPHER, a Program for Simulating Rotational, Vibrational and Electronic Structure, C. M. Western, University of Bristol, http://pgopher.chm.bris.ac.uk

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Undergraduate students in all areas of science encounter one or more types of spectroscopy as an essential tool in their discipline, but most never take the advanced physics or chemistry courses in which the subject is normally taught. l0pt Figure To address this problem, for over 20 years our department has been teaching a popular Introductory Spectroscopy course that assumes as background only a one-term introductory chemistry course containing a unit on atomic theory, and a familiarity with rudimentary calculus. This survey course provides an introduction to microwave, infrared, Raman, electronic, photoelectron and NMR spectroscopy in a manner that allows students to understand many of these phenomena as intuitive generalizations of the problem of a particle in a 1-D box or a particle-on-a-ring, and does not require any high level mathematics.

A career as a spectroscopist at a primarily (or exclusively) undergraduate institution presents both great rewards and significant challenges. Strategies that we have found helpful in meeting some of the challenges are presented along with some of the work we have been able to accomplish with undergraduate students. The most important resource is a network of colleagues who can provide mentoring and collaboration, and the role of the International Symposium on Molecular Spectroscopy in facilitating this support is highlighted.

Rochester's second semester physical chemistry lab course is based on spectroscopy experiments and follows a full semester of quantum mechanics lectures. The laboratory course is fully separate from the traditional physical chemistry course and has its own lectures. The lab course is constructed to achieve three major goals: provide a detailed knowledge of the instrumentation that acquires data, establish a good understanding of how that data is analyzed, and give students a familiarity with spectroscopic techniques and quantum mechanical models. Instrumentation is emphasized by using common components to construct different experiments. Microwave, modulation and detection components are used for both OCS pure rotation and ESR experiments. Optical components, a monochromator, and PMT detectors are used in a HeNe laser induced fluorescence experiment on I₂ (J. Chem. Ed. 73, 576 (1996)) and a photoluminescence experiment on pyrene (J. Chem. Ed. 73, 580 (1996)). OCS is studied in both the microwave and infrared regions, and the C=S stretching vibration is identified through microwave intensity measurements. Lecture notes and laboratory instructions are combined in an exhaustive text of more than 400 pages, containing 325 figures, 285 equations and numerous MathCad data analysis programs. This text can be downloaded as a 10 Mbyte pdf file at chem.rochester.edu/ ∼ muenter/CHEM232Manual.

Chemical educators face the never ending challenge of showing students that the content written in their textbook arises from a rich interplay of experimentation, imagination and a desire to understand and impact the world. We have found that asking three simple questions – What do we know, How do we know it, Why do we care – is an effective strategy to guide the content and pedagogy within our chemistry classes. Of these three questions What we know is the most thoroughly covered and with the growing use of rich context teaching, the Why we care is becoming more central to our chemistry teaching. How are we doing on telling students How we know? Spectroscopy is at the core of our ability to answer questions about how we know things about the molecular world. Yet the teaching of spectroscopy is not a central part of student’s early chemistry learning, often being left to the later stages of degrees and courses. For example, a brief look at common North American general chemistry text books reveals almost no discussion of spectroscopic techniques and their centrality to understanding chemistry. In this talk I will discuss efforts to bring spectroscopy into the first year course and some of the repercussions this has for the whole chemistry undergraduate curriculum. The goal is to make students better aware of where the ideas in chemistry arise from, the strengths and weaknesses of spectroscopic experiments, and how our models of the molecular world are built on rigorous experimentation.

Many third-year physical chemistry laboratory students in the US analyze the vibration-rotation spectrum of HCl in support of lecture concepts in quantum theory and molecular spectroscopy. Contemporary students in physical chemistry teaching laboratories increasingly have access to FTIR spectrometers with 1/8th cm⁻¹resolution, which allows for expanded choices of molecules for vibration-rotation spectroscopy. Here we present the case for choosing HBr/DBr for such a study, where the 1/8th cm⁻¹resolution enables the bromine isotopic lines to be resolved. Vibration-rotation lines from the fundamental and first-overtone bands of four hydrogen bromide isotopomers are combined in a global analysis to determine molecular spectroscopic constants. Sample production, spectral appearance, analysis and results will be presented for various resolutions commonly available in teaching laboratories.

Students in a flipped Quantum Mechanics course were expected to apply their knowledge of spectroscopy to a variety of case studies involving complex mixtures of chemicals. They used simulated data, prepared in advance by the instructor, to determine the major chemical constituents of complex mixtures. Students were required to request the appropriate data in order to ultimately make plausible guesses about the composition of the mixtures, allowing them ownership over the discovery process. This talk will describe how these activities worked in practice, give caveats for instructors who wish to adopt them in the future, and discuss how the results of these exercises can be used for both formative and summative assessment.

The spectrum of the hydrogen atom is topic of every freshmen chemistry course and at the same time a first brush with quantum mechanics for many students. A picture of the four visible emission lines of the Balmer series is shown in probably every introductory Chemistry textbook, but only few students have likely seen those lines with their own eyes. I will tell you about a simple in-class activity that allows the students to see those lines and can be done in large classes (I have done it in classes with up to 500 students) at low cost.

The temperature dependence of self-assembled, cell-like dispersions of phospholipids is investigated with Raman spectroscopy in the biochemistry laboratory. Vibrational modes in the hydrocarbon interiors of phospholipid bilayers are strongly Raman active, whereas the vibrations of the polar head groups and the water matrix have little Raman activity. From Raman spectra increases in fluidity of the hydrocarbon chains can be monitored with intensity changes as a function of temperature in the CH-stretching region. The experiment uses detection of scattered 1064-nm laser light (Nicolet NXR module) by a Fourier transform infrared spectrometer (Nicolet 6700). A thermoelectric heater-cooler device (Melcor) gives convenient temperature control from 5 to 95^°C for samples in melting point capillaries. Use of deuterium oxide instead of water as the matrix avoids some absorption of the exciting laser light and interference with intensity observations in the CH-stretching region. Phospholipids studied range from dimyristoylphosphotidyl choline (C₁₄, transition T = 24^°C) to dibehenoylphosphotidyl choline (C₂₂, transition T = 74^°C).

Online education tools and flipped (reverse) class models for teaching and learning and pedagogic and andragogic approaches to self-learning have become quite mature in the last few years because of the revolution in video, interactive software and social learning tools. Open Educational resources of dependable quality and variety are also becoming available throughout the world making the current era truly a renaissance period for higher education using Internet. In my presentation, I shall highlight structured course content preparation online in several areas of spectroscopy and also the design and development of virtual lab tools and kits for studying optical spectroscopy. Both elementary and advanced courses on molecular spectroscopy are currently under development jointly with researchers in other institutions in India. I would like to explore participation from teachers throughout the world in the teaching-learning process using flipped class methods for topics such as experimental and theoretical microwave spectroscopy of semi-rigid and non-rigid molecules, molecular complexes and aggregates. In addition, courses in Raman, Infrared spectroscopy experimentation and advanced electronic spectroscopy courses are also envisaged for free, online access. The National Programme on Technology Enhanced Learning (NPTEL) and the National Mission on Education through Information and Communication Technology (NMEICT) are two large Government of India funded initiatives for producing certified and self-learning courses with financial support for moderated discussion forums. The learning tools and interactive presentations so developed can be used in classrooms throughout the world using flipped mode of teaching. They are very much sought after by learners and researchers who are in other areas of learning but want to contribute to research and development through inter-disciplinary learning. NPTEL is currently is experimenting with Massive Open Online Course (MOOC) strategy, but with proctored and certified examination processes for large numbers in some of the above courses. I would like to present a summary of developments in these areas to help focus classroom (online and offline) learning of Molecular spectroscopy.