A Program of Computational Chemistry Exercises for the First-Semester General Chemistry Course

Feller, Scott E.; Dallinger, Richard F.; McKinney, Paul Caylor

doi:10.1021/ed081p283

Cited by 28 publications

(34 citation statements)

References 9 publications

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“…These contents are necessary for selecting and effectively applying CC tools and performing an insightful analysis of the results. A review of literature integrating CC into the Chemistry Curriculum constitutes a valuable reference base from which to orient pre-service chemistry teachers' education (Jones, 2001;Paselk and Zoellner, 2002;Cody and Wiser, 2003;Feller, et al, 2004;Jones, et al, 2005;Tsai, 2007;Sendlinger, et al, 2008;Metz and Sendlinger, 2009;Olvera B. C. and A., 2009;Sendlinger and Metz, 2010;Akaygun and Jones, 2013;Jones, 2013;Levy, 2013;Kelly, 2014;Ochterski, 2014…”

Section: Pedagogical Possibilities Behind Educational Computational Chemistrymentioning

confidence: 99%

“…The majority of studies reported in the literature over the last decade have focused on incorporating CC courses or CC tools into scientific education at the undergraduate or postgraduate level (see the summary from Appendix 1). In this regard, some of these studies highlight the use of CC tools to promote learning of chemistry at introductory college-level courses (Jones, 2001;Paselk and Zoellner, 2002;Cody and Wiser, 2003;Feller, et al, 2004). However, despite the summarised potential benefits of CC tools for teaching and learning chemistry and the advances achieved through its use into scientific research, we have not found studies documenting the integration of CC tools, e.g., authentic Research-Grade Computational Chemistry Software (RGCCS), into pre-service chemistry teacher education.…”

Section: Introductionmentioning

confidence: 97%

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Developing technological pedagogical science knowledge through educational computational chemistry: a case study of pre-service chemistry teachers’ perceptions

Rodríguez-Becerra

Cáceres-Jensen

Díaz

et al. 2020

Chem. Educ. Res. Pract.

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The purpose of this descriptive case study was to develop pre-service chemistry teachers’ Technological Pedagogical Science Knowledge (TPASK) through novel computational chemistry modules. The study consisted of two phases starting with designing a computational chemistry based learning environment followed by a case study where students’ perceptions towards educational computational chemistry were explored. First, we designed an authentic research-based chemistry learning module that supported problem-based learning through the utilisation of computational chemistry methods suitable for pre-service chemistry education. The objective of the learning module was to promote learning of specific chemistry knowledge and development of scientific skills. Systematic design decisions were made through the TPASK framework. The learning module was designed for a third-year physical chemistry course taken by pre-service chemistry teachers in Chile. After the design phase, the learning module was implemented in a course, and students’ perceptions were gathered using semi-structured group interviews. The sample consisted of 22 pre-service chemistry teachers. Data were analysed through qualitative content analysis using the same TPASK framework employed in the learning module design. Based on our findings, pre-service chemistry teachers first acquired Technological Scientific Knowledge (TSK) and then developed some elements of their TPASK. Besides, they highly appreciated the combination of student-centred problem-based learning and the use of computational chemistry tools. Students felt the educational computational learning environment supported their own knowledge acquisition and expressed an interest in applying similar learning environments in their future teaching careers. This case study demonstrates that learning through authentic real-world problems using educational computational methods offers great potential in supporting pre-service teachers’ instruction in the science of chemistry and pedagogy. For further research in the TPASK framework, we propose there would be significant benefit from developing new learning environments of this nature and evaluating their utility in pre-service and in-service chemistry teacher's education.

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Section: Pedagogical Possibilities Behind Educational Computational Chemistrymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 97%

Developing technological pedagogical science knowledge through educational computational chemistry: a case study of pre-service chemistry teachers’ perceptions

Rodríguez-Becerra

Cáceres-Jensen

Díaz

et al. 2020

Chem. Educ. Res. Pract.

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“…The inclusion of modern computational chemistry into the undergraduate curriculum is necessary to bring students to the forefront of the field of chemistry. While there is an ever-increasing number of exercises being introduced that incorporate computational chemistry, very few of these experiments are introduced to college freshmen in general chemistry courses (Cody & Wiser, 2003;Feller, Dallinger, & McKinney, 2004;Ochterski, 2014). Exercises connecting the results of computational chemistry and more traditional physical experimentation, or exploring possible avenues combining the two, are also few in number with most conducted in upperlevel courses (Adams & Sonntag, 2018;Albrecht, 2014;Hein, Kopitzke, Nalli, Esselman, & Hill, 2015;Hill et al, 2014;Mazzuca, Downing, & Potter, 2019;Peterson & Pullman, 2016;Simpson & Izydorczak, 2018;Simpson, Autschbach, & Zurek, 2013).…”

Section: Introductionmentioning

confidence: 99%

Quantum chemical exercise linking computational chemistry to general chemistry topics

Simpson

Evanoski-Cole

Gast

et al. 2020

Chemistry Teacher International

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Students in a second semester general chemistry course used quantum chemical calculations to investigate and reinforce general chemistry concepts. Students explored the isomers of hypochlorous acid, made predictions of miscibility via dipole moments calculated from ab-initio means, experimentally validated/disqualified their miscibility predictions, and used molecular models to visualize intermolecular attraction forces between various compounds. Student responses in pre-/post-exercise assessments show evidence of student learning. Responses in pre-/post-exercise surveys showed an increase in student understanding of basic concepts and of the importance of quantum mechanics in common general chemistry topics.

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“…13 Feller and co-workers even use computational chemistry exercises in the first-semester general chemistry course to illustrate the shapes of the orbitals of beryllium, manganese, and water. 14 . 15 The wide variety of calculations presented here demonstrates the effectiveness of the HF/STO-3G basis set for educational Article pubs.acs.org/jchemeduc purposes.…”

mentioning

confidence: 99%

On the Least-Squares Fitting of Slater-Type Orbitals with Gaussians: Reproduction of the STO-NG Fits Using Microsoft Excel and Maple

Pye

Mercer

2012

J. Chem. Educ.

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The symbolic algebra program Maple and the spreadsheet Microsoft Excel were used in an attempt to reproduce the Gaussian fits to a Slater-type orbital, required to construct the popular STO-NG basis sets. The successes and pitfalls encountered in such an approach are chronicled. C omputational chemistry, in particular, those based on ab initio quantum chemistry, has become a standard tool for many research groups and enjoys increasing use in the undergraduate curriculum. 1 One of the choices that must be made when employing these techniques is that of basis set, which is a set of functions, centered on the nuclei, which when taken as a linear combination comprise the molecular orbitals. It is this author's experience that the majority of students employing computational chemistry do not really comprehend the nature of a basis set (other than as something specified in an input file necessary to run a calculation) nor the effort required to construct them. Standardized basis sets have become common in the practice of computational chemistry. One of the most common, the STO-NG basis set, was developed over 40 years ago for the atoms H and Li through F. 2 Soon thereafter, the basis sets were extended to He, Ne, and Na through Ar. 3 Further extension of these basis sets did not come until a decade later, when basis sets for K, Ca, and Ga through Kr; 4 Rb, Sr, and In through Xe; 5 and Sc through Zn and Y through Cd 6 were published, at which point the development of the STO-NG series of basis sets appears to have stopped. One of the purposes of this article is to delineate, in part, how the STO-NG basis sets are constructed.Although few research groups use the STO-NG basis sets nowadays in production calculations, their historical importance, simple construction and efficiency of calculation makes them valuable as tools in chemical education. The most commonly used of these is the STO-3G basis set, as illustrated by the following examples. The atomic charges and dipole moments for the isoelectronic first-row hydrides and the atomic charges of their protonated forms were calculated by Greenberg, Liebman, and co-workers in a discussion of how they relate to concepts such as acidity and proton affinity. 7 The changes of the bonding σ orbital in hydrogen fluoride as a function of bond distance are illustrated by Lipkowitz. 8 The optimized bond lengths for the interstellar molecules HC 2n+1 N, n = 1−7, have been calculated by a Spanish collaboration. 9 The use of common programs to reproduce some of the very early calculations on hydrogen molecule has been espoused by Duke and O'Leary. 10 The same authors also criticize the indiscriminate use of simple molecular orbital theory to discuss the orbital energy diagram of the first-row homonuclear diatomic molecules, especially for dinitrogen. 11 Ben-Amotz and co-workers showed that, for the set of molecules cis-and trans-dichloroethene, and for methanol and methanol-d 1 , application of the scaling factor 0.8246 for the HF/STO-3G vibrational frequencies resulted in a root-mean-...

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A Program of Computational Chemistry Exercises for the First-Semester General Chemistry Course

Cited by 28 publications

References 9 publications

Developing technological pedagogical science knowledge through educational computational chemistry: a case study of pre-service chemistry teachers’ perceptions

Developing technological pedagogical science knowledge through educational computational chemistry: a case study of pre-service chemistry teachers’ perceptions

Quantum chemical exercise linking computational chemistry to general chemistry topics

On the Least-Squares Fitting of Slater-Type Orbitals with Gaussians: Reproduction of the STO-NG Fits Using Microsoft Excel and Maple

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