Abstract
“I believe that a good theory combines mathematical rigor with physical interpretation.” With these words, Klaus Ruedenberg began a summary of the highlights of his scientific career in 1996. Many seminal papers by this giant in the field of quantum chemistry serve to illustrate this philosophy; none accomplish the task with more beauty and insight than “The physical nature of the chemical bond” [1]. This paper and those that followed it [2-4] represent the first rigorous, first-principles analysis of the fundamental quantum mechanical origins of covalent bonding which, as Mulliken [5] noted in 1977, “are commonly misunderstood”. With the insight that has become his trademark, Ruedenberg combined four fundamental precepts — the virial theorem, wave—particle duality, the variational principle and the decomposition of the total energy into kinetic and potential components — to devise a model that is both simple and broadly applicable. This paper clearly establishes the important point that it is “possible to extract from a rigorous wavefunction (or a bonafide approximation to it), in a quantitative fashion, a partitioning of the energy which justifies conceptual interpretations.”
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
Similar content being viewed by others
References
Ruedenberg K (1962) Rev Mod Phys 34: 326–376
Feinberg M, Ruedenberg K, Mehler EL (1970) In: Lowdin PO (ed) Advances in quantum chemistry, vol 5. Academic Press, New York, pp 27–98
Feinberg MJ, Ruedenberg K (1971) J Chem Phys 54: 14951511
Ruedenberg K (1997) In: Chalvet 0, Daudel R, Malrieu JP (eds) Localization and delocalization in quantum chemistry. Reidel, Dordrecht, pp 223–245
Mulliken RS, Ermler WC (1977) In: Diatomic molecules. Academic Press, New York
Kutzelnigg W (1978) In: Einführung in die Theoretische Chemie, vol 2. VCH, Weinheim
Baerends EJ (1992) In: Pacchione G, Bagus PS, Parmigiani F (eds) Cluster models for surface and bulk phenomena. Plenum, New York, pp 189–207
Rioux F, DeKock RL (1988) J Chem Educ 75: 537–539
Webb SP, Gordon MS (1988) J Am Chem Soc 120: 3846
a) Jensen JH, Gordon MS (1995) J Phys Chem 99: 80918101; 10(b) Minikis RM, Jensen JH, Int J Quantum Chem (in press)
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2000 Springer-Verlag Berlin Heidelberg
About this chapter
Cite this chapter
Gordon, M.S., Jensen, J.H. (2000). Perspective on “The physical nature of the chemical bond”. In: Cramer, C.J., Truhlar, D.G. (eds) Theoretical Chemistry Accounts. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-662-10421-7_25
Download citation
DOI: https://doi.org/10.1007/978-3-662-10421-7_25
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-67867-0
Online ISBN: 978-3-662-10421-7
eBook Packages: Springer Book Archive