WATOC Newsletter

June 1996

Edited by Paul G. Mezey

Vice-President of WATOC



July 7 - 12, 1996


Prof. Amiram Goldblum, Dept. Pharmaceutical Chemistry, School of CHAIRMAN - WATOC '96 Pharmacy, Hebrew Univ. Jerusalem, Jerusalem, Israel 91120

Fax: 972-2-410 740 (also 972-2-784-010)

E-mail: amiram@vms.huji.ac.il

Prof. Yitzhak Apeloig, Dept. Chemistry, Technion - Israel Institute of PROGRAM CHAIRMAN Technology, Haifa, Israel 32000

Fax: 972-4-237 599 (also 972-4-233 735)

E-mail: chdean@techunix.technion.ac.il

Next month, July 7 - 12, 1996, the FOURTH WORLD CONGRESS OF WATOC will be held in the historical city of Jerusalem. This will be an important gathering of theoretically "oriented" chemists of the world, in a unique cultural center of mankind. A rich scientific program and exciting cultural events will make this WATOC congress an unforgettable experience. For inquiries you may use the e-mail address watoc96@vms.huji.ac.il, or the direct e-mail addresses of the chairmen listed above.

Professor Werner Kutzelnigg is the recipient of the 1995 WATOC Prize

The 1995 WATOC Prize, a special WATOC award recognizing groundbreaking contributions to Theoretical Chemistry, has been given to Professor Werner Kutzelnigg, of the Ruhr University, Bochum, Germany, "for his contributions to the methodology of quantum chemistry, particularly the treatment of electron correlation and the magnetic properties of molecules".

As a young man, Werner Kutzelnigg studied chemistry in Bonn and Freiburg and graduated with Professor Reinhard Mecke, one of the pioneers in the field of IR spectroscopy. He was especially interested in urea, the guanidinium ion and related ions and it was the young Werner Kutzelnigg who first showed that urea is protonated at the oxygen. Although his work at that time was based on experiments, even at this stage of his career he was interested in theory. He heard that one should study quantum mechanics as a basis of theoretical chemistry, that he did. However, all what he learnt about theoretical chemistry that time was rather disappointing for him, until he heard a lecture by Professor Bernhard Pullman, who convinced him that one can really do something with theory. He was especially fascinated with the prediction of antimetabolic behavior of biomolecule analogues. He spontaneously decided to join Pullman's group. Since he wanted to become familiar with a broad range of the current techniques of quantum chemistry, he participated in the 1960 Uppsala Summer School in Quantum Chemistry. This experience changed his views and he moved his focus from application to pure theory. Dr. Kutzelnigg was awarded a special NATO fellowship that allowed him considerable independence. After his move to Paris, he chose within Pullman's group Gaston Berthier as his "mentor". He also frequently participated in the seminars of the group of Professor Daudel, where he met many outstanding theoretical chemists from all over the world.

The main output of Dr. Kutzelnigg's scientific efforts in Paris, that also continued later in Göttingen, was a series of papers in Theoretica Chimica Acta on the solution of the quantum mechanical two-electron problem via the direct calculation of natural orbitals. Dr. Kutzelnigg always had an interest in languages: the first of these papers was in German, the second in French and the third in English. He planned to write the fourth paper in Latin, but, by that time Latin was no longer one of the accepted languages of Theoretica Chimica Acta, in spite of the title of the journal. One should not judge a journal by its cover.

From Paris he went to Uppsala, where he started a very fruitful cooperation with Vedene H. Smith on open and closed-shell systems. Some of his subsequent works in Göttingen and later in Karlsruhe were devoted to combining the idea of direct calculation of natural orbitals with electron pair theories. These topics and the excellent scientific atmosphere Dr. Kutzelnigg created were instrumental in launching the theoretical chemistry careers of many of his students, including such outstanding theoretical chemists as Reinhart Ahlrichs and Volker Staemmler, who had important contributions in these areas. The IEPA-PNO

method and later the CEPA-PNO method, born in a stimulating exchange of ideas with Professor Wilfried Meyer, were among the early approaches to treat electron correlation effects in small molecules at a tolerable cost. At that time, when most computational quantum chemists were satisfied with SCF calculations, thanks to a large part to Dr. Kutzelnigg, important progress was made in sophisticated molecular calculations involving electron correlation. The fact that the currently more widely used Moller-Plesset perturbation theory, as well as coupled-cluster theory are related to the earlier approaches of Dr. Kutzelnigg has become widely recognized only recently.

Based on the newly acquired capacity to do rather sophisticated calculations, Dr. Kutzelnigg started various cooperations with experimentalists in the field of molecular beams. Dr. Kutzelnigg's study on the potential surface of LiH2+ became a citation classic in Current Contents, and his later work on HeH_2 received the some popularity and recognition.

Besides journal publications, Dr. Kutzelnigg has written important books. The two volumes of his textbook, "Einfuehrung in die Theoretische Chemie", appeared in 1975 and 1978. The 2nd volume of his book, "Die chemische Bindung", presented new ways in a didactic sense, and it also contained a wealth of results that had not been published before. These books are very popular in the German-speaking community, and English translations (also Spanish and Japanese translations), although have been planned, are not yet available. Nevertheless, the spirit of these books is reflected in important review papers Dr. Kutzelnigg has published in Angewandte Chemie, International Edition in English.

In 1973, Dr. Kutzelnigg accepted the chair of Theoretical Chemistry at the new Ruhr-Universitaet Bochum, where he found the conditons for research very good. He has completed important studies on chemical reactions such as the CH2 insertion into C2H4 (with B. Zurwaski), or the properties of hypervalent phosphorous compounds (with F. Keil, H. Wallmeier and J. Wasilewski).

Following these works, his new fields of interest were the formulation of quantum chemistry in Fock space, relativistic quantum chemistry, and direct perturbation theory .

From the perspective of applications, perhaps one of the most important scientific advances Dr. Kutzelnigg has made is the IGLO method for the calculation of NMR shieldings and magnetic susceptibilities. At the time of its introduction, this technique presented a tremendous improvement in performance over existing methods such as GIAO.

The IGLO method, the thesis topic of Dr. Kutzelnigg's student, Michael Schindler, was the first technique that could be applied to calculate magnetic properties of molecules of chemical interest. In cooperation with colleagues, Professors Josef Michl and P. v. R. Schleyer, IGLO has become a well proven success. In collaboration with Uli Fleischer, who has been one of the main promoters of the technique, nowadays there are many research groups around the world using the IGLO programs. More recent advances include the MC-IGLO method (with Ch. van Wuellen), and a relativistic IGLO method is also in the works.

More current research areas of Dr. Kutzelnigg involve explicitly r12-dependent wave functions, for example, the CC-SD(T)-R12 method (with J. Noga and W. Klopper), designed to describe electron correlation effects accurately. The most accurate potential energy surface of H3+ and the rovibrational spectrum of this molecule derived from it are among the more recent works of Dr. Kutzelnigg.

It is difficult to decide which papers of Dr. Kutzelnigg have been the most influential. An early paper from 1968 together with Drs. Del Re and Berthier on 'Correlation coefficients for electron wave functions' has been quoted extensively. An important discovery was in 1970 (with Gelus, Ahlrichs, Staemmler) that the dimerisation of BH3 to B2H6 is largely due to electron correlation. With B. Zurawski and R. Ahlrichs, Dr. Kutzelnigg proved in 1973 that the higher stability of the nonclassical vs. the classical structure of C2H3+ and C2H5+ is due to a correlation effect. An important paper in 1978 deals with the one-term approximation to oscillator strength sums. Another seminal paper of 1988 describes the origin and meaning of the Fermi-contact interaction. Dr. Kutzelnigg's analysis of the perturbation theory of relativistic effects is often quoted, although it appeared in the rather inaccessible Z. Phys. D. Dr. Kutzelnigg has made major advances in exact asymptotic results for current expansion methods, such as the partial wave expansion of atomic correlation energies (with J.D. Morgan 1992), and the expansion in a Gaussian basis (1994). His analysis of the convergence of the polarization approximation of intermolecular forces (1992), the new insight into the physical basis of Hund's rule, studied together with J.D. Morgan (Z.Phys.D. 1996), and the generalization of the concepts of normal ordering and Wick's theorem together (with Debashis Mukherjee, 1996) are especially noteworthy. Among the more application-oriented chemical papers, his recent studies on ring currents in benzene and on XeF6 as well as isoelectronic ions (with M. Kaupp, Ch. van Wuellen, R. Franke and F. Schmitz, 1996) are of special importance.

Besides extraordinary talent for serious science, Dr. Kutzelnigg also has a special sense of humor. After Professors Kutzelnigg, Berthier, and Del Re had organized a workshop at Ischia, they decided to write a summary of this meeting under a pseudonym. Berthier suggested the name Herigonte, since Blaise Pascal refers to this name in the context "those who like to know more should look up Herigonte". Since Herigonte is a French name, they thought that an Italian and a German first name should be added. Del Re suggested Pasquale to establish the relation to Pascal. Dr. Kutzelnigg's contribution was to add a 'von' to the name. As a result, a paper by the single author P. v. Herigonte was published in Structure and Bonding, entitled "Electron correlation in the seventies". Dr. Kutzelnigg has confessed his role on various occasions, and once, after hearing the story, Professor Fritz Schaefer immediately asked: which one of you is counting this paper in your publication list?

The name Herigonte is exceptionally fitting for Dr. Kutzelnigg: all of us, theoretical chemists, who would like to know more, should, indeed, go and see him. His accomplishments have provided us with new knowledge, and I am certain that Dr. Werner Kutzelnigg, the winner of the 1995 WATOC Prize, will continue to provide us with more insight and knowledge in the future.

Paul G. Mezey

A Special Award Ceremony will be held at the


in Jerusalem, honoring

Professor Leo Radom, Vice-President of WATOC, the recipient of the 1994 Schrödinger Medal of WATOC

As reported in the February 1996 WATOC Newsletter, the 1994 Schrödinger Medal, a special recognition of WATOC for outstanding contributions to Theoretical Chemistry, has been awarded to Professor Leo Radom, Vice-President of WATOC, of the Australian National University, "for ground-breaking research in the area of theoretical molecular structure determination".

Theoretical Chemistry and Computational Chemistry Education (by P. G. Mezey, Vice-President of WATOC)

Opinions and comments are solicited concerning the reform of theoretical and computational chemistry education at Universities.

One of the possible roles of the WATOC Newsletter is to serve as a forum to promote the awareness of the educational aspects of theoretical and computational chemistry. One of my special responsibilities as Vice-President of WATOC is the "portfolio" of theoretical chemistry education.

Many theoretical chemists think it is timely to have a look at these issues, since some curriculum reforms are under way at several universities, and it is important that the fundamentals of theoretical chemistry, and on the exceptionally successful application side, computational chemistry, are properly represented in the new curricula. It is essential for all of us to make efforts helping proper recognition of the importance of these issues by nonspecialists. This is not always easy, and I am sometimes surprised how some educators lack the awareness of the importance and successes of theoretical and computational approaches. I am sure that there are similar problems elsewhere. So, we might have our job cut out for us, but, I am sure, the progress is unstoppable.

At the 1990 Second WATOC World Congress in Toronto, I was asked to organize a meeting of the WATOC General Assembly ("WATOC Parliament") on the subject of theoretical chemistry education. In this capacity I was involved in the development of WATOC recommendations and guidelines on theoretical chemistry education in the chemistry programs of degree-granting Universities.

In Toronto, the WATOC Assembly agreed on the WATOC minimum guidelines of at least a one-semester chemistry class in the basics of theoretical

chemistry on bonding and quantum chemistry, with additional need for a class component of minimum of one-third semester duration for statistical mechanics.

As a result of the spectacular advances in computational chemistry and molecular modeling, there is now the additional need for explicit computational chemistry teaching at some more senior level, built on the required theoretical chemistry classes. I plan to make a survey of the opinions concerning this issue, and I would like to ask the help of our readers. Please, send your opinions and comments to my address, preferably by e-mail.

Prof. Paul G. Mezey
Department of Chemistry
University of Saskatchewan
110 Science Place
Saskatoon, SK CANADA S7N 5C9
Tel. 1 306 966 4661
Fax 1 306 966 4730
e-mail mezey@sask.usask.ca


Organized under the auspices of the International Academy of Quantum Molecular Sciences


JUNE 9-14, 1997


Ernest R. Davidson
Keiji Morokuma (Chair)
Henry F. Schaefer, III


Emory Conference Center Hotel, Emory University
Atlanta, Georgia USA

From Monday, June 9, 1997 (Gathering) to Saturday, June 14 (Closing Session, Banquet)


Keiji Morokuma
9th ICQC '97<
Department of Chemistry
Emory University
Atlanta, GA 30322 USA
Tel: (404) 727-2180<
Fax: (404) 727-6586
Email: morokuma@emory.edu

PROGRAM The program will include plenary and invited lectures and posters. The conference will be in English.