The work presented here is a result of an extended collaboration with a number of coworkers and guests. Particularly, I would like to thank Dr. P. Burkhard and Dr. W. Strub for their careful work performed for their Ph. D. thesis and Dr. M. Heming for his brilliant ideas and his dedication. Very fruitful and stimulating were collaborations with our guests, i. e. with G. A. Brinkman and P. W. F. Louwrier from NIKHEF-K in Amsterdam, B. C. Webster, M. J. Ramos and D. McKenna from the University of Glasgow, M. C. R. Symons, D. Geeson and C. J. Rhodes from the University of Leicester, S. F. J. Cox...

These notes summarize in part lectures held regularly at the University of Zurich and, in the Summer of 1974, at the Semi- nario Latinoamericano de QUimica Cuantica in Mexico. I am grateful to those who have encouraged me to publish these lec- tures or have contributed to them by their suggestions. In particular, I wish to thank Professor J. Keller of the Univer- sidad Nacional Autonoma in Mexico, Professor H. Labhart and Professor H. Fischer of the University of Zurich, as well as my former students Dr. J. Kuhn, Dr. W. Hug and Dr. R. Geiger. The aim of these notes is to provtde a summary and...

Protein engineering endeavors to design new peptides and proteins or to change the structural and/or functional characteristics of existing ones for specific purposes, opening the way for the development of new drugs. This work develops in a comprehensive way the theoretical formulation for the methods used in computer-assisted modeling and predictions, starting from the basic concepts and proceeding to the more sophisticated methods, such as Monte Carlo and molecular dynamics. An evaluation of the approximations inherent to the simulations will allow the reader to obtain a perspective of the...

The present Volume of Lecture Notes in Chemistry fulfils one of the stated aims of the Series, that of disseminating results discussed and evaluated at recent scientific international conferences; in our case a Satellite Meeting of the well-known Conference Series on the Physics of Electronic and Atomic a: ollisions, the XIIIth ICPEAC, which took place in Castelgandolfo, near Rome, from 23 to 25 July 1983. Since the Satellite Meeting attracted a widely international and in- terdisciplina y audience whose general consensus was one of warm appro- val for the scie'ntific level achieved during...

I get by with a little help from my friends The Beatles: Sgt. Pepper This book should have been in Danish. Any decent person must be able to express himself in his mother's tongue, also when expounding scientific ideas and results. Had I stuck to this ideal, the book would have been read by very few people, and, indeed, appreciated by even fewer. Having it publ- ished in English gives me a chance to fulfill one ambition: to be read and judged by the international scientific community. Another reason is that the majority of my professional friends are regrettably unread in Danish, just as I am...

This treatment of molecular and atomic physics is primarily meant as a textbook. It is intended for both chemists and physicists. -It can be read without much knowledge of quantum mechanics or mathematics, since all such details are explained-. It has developed through a series of lectures at the Royal Institute of Technology. The content is to about 50 % theoretical and to 50 % experimental. The reason why the authors, who are experimentalists, went into theory is the following. When we during the beginning of the 1970's measured photo- electron spectra of organic molecules, it appeared to...

The permutation group has gained prominence in the fundamental research in diverse areas of physics and chemistry. Covering all salient developments of the last few years in a single symposium would require weeks, legions of participants and parallel sessions, highlighting the differences in language and communication problems between pure mathematicians, high and low energy physicists and chemists. The symposium held July 1978 at the Centre of Interdisciplinary Studies of the University of Bielefeld focussed on a small area, the pertinence of the permutation group in chemical physics, with...

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Although the importance of steric fit for receptor-effector 1 interactions was recognized since Emil Fischer proposed his "lock and key" theory, the whole area of steric properties is still in a very 2-4 early stage of development. We have a fairly good idea about el- tronic and hydrophobic parameters, but it is not easy to describe ste- ric shapes of molecules without a large number of data. There are se- veral cases of good QSAR's developed for rather large series of mole- 5 cules without steric parameters - for example see papers by Hansch , 6 or Franke , but the state of steric parameters...

This monograph deals with ab initio variational calculations of vibrational-rotational spectra of bent triatomic molecu- les. It gives a comprehensive derivation of the Eckart-Wat- son Hamiltonian in terms of a "f" coordinate system. The de- rived Hamiltonian is in the most general formand so is shown to collapse to C2v and D3h rectilinear Hamiltonians. Concommitant with the derived Hamiltonians, a complete solu- tion algorithm of the nuclear Schr-dinger equation is detai- led. The eigenfunctions of numerical finite-element soluti- ons of three one-dimensional Schr-dinger equations are spli-...