Elements of Quantum Chemistry

1. Front Matter

   Pages 1-8

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2. Introduction

   • Rudolf Zahradník, Rudolf Polák

   Pages 9-10

3. A Brief Comment on the Development of the Theory of the Chemical Bond

   • Rudolf Zahradník, Rudolf Polák

   Pages 11-12

4. The Time-Independent Schrödinger Equation

   • Rudolf Zahradník, Rudolf Polák

   Pages 13-46

5. Mathematics and Logic of Quantum Mechanics

   • Rudolf Zahradník, Rudolf Polák

   Pages 47-79

6. Basic Approximations in the Theory of the Chemical Bond

   • Rudolf Zahradník, Rudolf Polák

   Pages 80-102

7. Symmetry in Quantum Chemistry

   • Rudolf Zahradník, Rudolf Polák

   Pages 103-149

8. Atomic Orbitals (AO) and Molecular Orbitals (MO)

   • Rudolf Zahradník, Rudolf Polák

   Pages 150-160

9. Many-Electron Atoms

   • Rudolf Zahradník, Rudolf Polák

   Pages 161-169

10. Diatomic Molecules

    • Rudolf Zahradník, Rudolf Polák

    Pages 170-189

11. Calculation Methods in the Theory of the Chemical Bond

    • Rudolf Zahradník, Rudolf Polák

    Pages 190-262

12. Use of the Solution to the Schrödinger Equation

    • Rudolf Zahradník, Rudolf Polák

    Pages 263-294

13. Examples of the Study of Polyatomic Molecules

    • Rudolf Zahradník, Rudolf Polák

    Pages 295-311

14. Molecular Spectroscopy

    • Rudolf Zahradník, Rudolf Polák

    Pages 312-376

15. Magnetic Properties of Molecules

    • Rudolf Zahradník, Rudolf Polák

    Pages 377-382

16. Thermochemical Properties and Molecular Stability

    • Rudolf Zahradník, Rudolf Polák

    Pages 383-390

17. Chemical Reactivity

    • Rudolf Zahradník, Rudolf Polák

    Pages 391-437

18. Weak Interactions

    • Rudolf Zahradník, Rudolf Polák

    Pages 438-449

19. Back Matter

    Pages 451-462

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The post-war generation of chemists learned to handle a blow pipe at the university as thoroughly as modern chemistry students learn to write computer programmes. Even after World War II the rule of three was considered to be sufficient mathematical knowledge for chemists and the short course of "higher mathematics" at technical universities was the test most feared by chemistry students. However, even then some en­ visaged the theoretical derivation of information on the properties of molecules from knowledge of the bonding of the component atoms. During the last quarter of this century, amazing changes have occurred in chemistry, some of them almost incredible. Dirac's famous clairvoyant statement* has been partially realized. Incorporation of quantum mechanics into chemistry encountered numerous difficulties. After all, the reserve of experimental chemists is not surprising. For decades the hydrogen and helium atoms and the hydrogen molecule belonged among the systems most frequently investigated by theoreti­ cians. Later these systems were supplemented by ethylene and benzene. The authors of this book can therefore recall with understanding the words of the late Professor Lukes: "Well, when they succeed in computing a molecule of some alkaloid by those methods of yours ... ". Unfortunately, the calculations on calycanin were not completed before his death. Now there is no need to convince even the members of the older generation of the usefulness of quantum chemistry for chemists. Even the most conservative were convinced after the introduction of the W ood­ ward-Hoffmann rules.

• bonding
• chemical bond
• photochemistry
• physical chemistry
• quantum chemistry
• spectroscopy

• J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, Prague, Czech

  Rudolf Zahradník, Rudolf Polák

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