PREFACE

The format of this book is intended to engage students in the process of learning and to promote the development of skills in information processing, critical thinking, and problem solving. Exercises, problems, and guideddiscovery activities are an integral part of each chapter. The development of the material involves firm connections among physical reality, physical models, and mathematical descriptions of the models along with the appropriate use of computer technology. The pedagogical approach is based on the tenets of the modern constructivist theory of learning. Within this framework, students build their understanding by working exercises using the book as the source of core content. This construction of understanding and knowledge is expedited when students work together in teams. The development of concepts is initiated with modern experimental observations upon which physical models are built. Mathematical descriptions of these models then are developed, and the mathematical conclusions brought back to experimental observation. Although mathematical concepts are included on a need-to-know basis as chemistry topics are developed, hyperlinks provide ever-deeper mathematically rich material so students can probe in increasing detail. Computer-based information technology is integrated throughout the book. Students use a modern symbolic mathematics software engine to perform derivations and calculations. They search the Internet for information and view animations to visualize complex phenomena, the microscopic world, and mathematical models. The software integrated with this project is Mathcad, but other software such as Maple or Mathematica could be used as well. Acorbat PDF files are available for those who wish to translate the Mathcad document to their chosen symbolic mathematics software.

Introduction

JCE 2005

Page 1 of 6

INTRODUCTION
This book provides an introduction to Quantum Mechanics as it relates to spectroscopy, the electronic structure of atoms and molecules, and molecular properties. It also provides opportunities not found in conventional textbooks. These opportunities are for students to develop skills in information processing, critical thinking or analytical reasoning, and problem solving that are so important for success in this course, college, and careers. The description and properties of the microscopic states (quantum states) of atoms and molecules are the principle topics of interest. The development of these topics centers on spectroscopy because spectra provide a concrete starting point and are a prime source of information about these properties. We shall see that spectroscopy has played a key role in the development of Quantum Mechanics and that Quantum Mechanics is essential to understanding the results of spectroscopic experiments. The goal of such an introductory course in Quantum Chemistry is to understand atomic and molecular properties in terms of a quantum mechanical description. Spectroscopy is used as a stepping stone to make the discussion more concrete. The material is presented at the level of a one-semester undergraduate or graduate course that can be part of a two-semester sequence in Physical Chemistry. In contrast to many Quantum Mechanics and Quantum Chemistry books, the relevant properties of atoms and molecules become part of the discussion immediately, and concepts are introduced at a concrete level and then generalized, and put in mathematical form at a later stage in the presentation. The goal is to establish the fundamental principles of Quantum Mechanics and their consequences in a rigorous way while not delaying the discussion of molecular properties until the end. This approach is based on the experience that a concrete verbal description paves the way for a more fundamental, mathematical approach.

Introduction

JCE 2005

Page 2 of 6

For example, the spectroscopic properties of cyanine dye molecules are examined from a quantum mechanical perspective in Chapter 4. This quantum mechanical description is preceded only by an introduction to spectroscopy (Chapter 1), a survey of the experiments and thinking that led to the development of quantum mechanics (Chapter 2), and a presentation of the Schrdinger equation (Chapter 3). The uncertainty principle and the orthogonality of eigenfunctions are introduced through this analysis of the cyanine dyes, and only then are important mathematical theorems related to these issues introduced and proven. Another goal of this book is to encourage the development of information processing, critical thinking, and problem-solving skills. This goal is supported by the structure of the book. The structure provides information, examples, exercises, problems, and guided-discovery activities. Information is presented in a familiar textbook format, but incorporating computer-based visualization, processing, and retrieval capabilities. Examples are used only to illustrate especially difficult issues. Consequently, students must solve problems and complete assignments by using their understanding of the concepts and skills in critical thinking and problem solving rather than by pattern matching to examples or using algorithms derived from examples. It is only through the exercise of critical-thinking and problemsolving skills in challenging situations with the appropriate level of support to avoid frustration that such skills grow and develop. This consideration also is the reason that this book does not have and will never have a solutions manual. Solutions manuals turn problems into examples, support pattern matching and algorithmic problem-solving strategies, and greatly reduce the need and motivation for the learner to spend the time and effort required to grow criticalthinking and problem-solving skills. In our approach, the support intended by a solutions manual to reduce frustration and increase learning is replaced by students working together in learning teams facilitated by the instructor.

Introduction

JCE 2005

Page 3 of 6

Exercises are simple applications or extensions of information that has been presented. Generally, the context is the same as that in the presentation, and the solution can be obtained in a single step. Exercises help the learner develop an understanding of the information and build confidence that the information is useful and can be applied. They raise the students knowledge from the information level to the comprehension and application levels. Problems require that the new knowledge be applied in more complex situations or new contexts. They often require assumptions, have a real-world context, are posed with missing or superfluous information, and lack obvious clues regarding the solution. Problems raise the learners knowledge to an even higher level, to the level of analysis, synthesis, and problem solving. Guided-discovery Activities are a tool for presenting information, building understanding, and developing facility in applying the knowledge. There are many types of guided-discovery activities, but in each type some exploration is guided by key questions to extract information and develop understanding, which is then applied in some way. Our design goal for this book is to set the challenge for each assignment at a level that encourages the growth of thinking and problem-solving skills, yet that can be achieved reasonably, though not always easily, by a student learning team facilitated by a master learner, the instructor. The structure described above supports the challenges by guiding the learner in the acquisition of information, construction of understanding, and application of the new knowledge at first the exercise and then the problem-solving levels. In the process, skills in information processing, critical thinking, and problem solving develop and grow because they are needed and must be used. We welcome help from both instructors and students in identifying assignments where the challenge is unreasonable and more support is needed to develop these skills rather than frustration.

Introduction

JCE 2005

Page 4 of 6

Chapter 1 introduces you to some of the ideas associated with electromagnetic radiation and spectroscopy. The next two chapters describe how spectroscopic experiments and other observations demonstrated that the known laws of physics around 1900 were inadequate and led to the theory that is called Quantum Mechanics with its fundamental equation, which is called the Schrdinger equation. To make some sense out of the name, separate it into the two words. The term mechanics is used because the theory is directed at the motion or dynamics of fundamental particles like electrons. The term quantum is used, because in the theory, motion is restricted to discrete values of quantities like energy and momentum. Such restrictions are not present for macroscopic objects where the theories of Classical Mechanics apply. In the subsequent chapters, the principles and methods associated with Quantum Mechanics are further developed and applied to atoms and molecules. The applications describe and account for the translational, rotational, vibrational, and electronic motions of these particles. Each chapter consists of several parts. A narration presents, explains, and develops the basic ideas. In a few cases these ideas are applied or illustrated by examples. More often, you are asked to work exercises where you apply what you have just read or extend the ideas in some direction. In addition to helping you master the concepts of Quantum Mechanics and its application in chemistry, this approach to learning helps you develop skills in information processing, critical thinking, and problem solving that are so essential for success in college and careers. Research has documented that learning occurs when new information is integrated with things that already are known, and that this integration is facilitated by conscious efforts to make the connections that are needed to use the new information.

Introduction

JCE 2005

Page 5 of 6

Summary of Goals Make the concepts and methodologies of Quantum Chemistry accessible and meaningful to all students. Develop an understanding of atomic and molecular properties in terms of Quantum Mechanics. Establish the fundamental principles of Quantum Mechanics and their consequences in a rigorous way while not delaying a discussion of molecular properties until the end. Encourage the development of information processing, critical-thinking, and problem-solving skills. Set the challenge for each assignment at a level that encourages the growth of critical-thinking and problem-solving skills, yet that can be achieved reasonably, though not always easily, by a student learning team facilitated by a master learner, the instructor.

Introduction

JCE 2005

Page 6 of 6