Laboratory of molecular structure and spectra

Sigeru Huzinaga, one of the pioneers in the development of Gaussian basis sets for molecular calculations, held the position of associate professor in physics at Kyushu University in the 1960s. During that time he was invited by R. S. Mulliken to join the research group at the Laboratory of Molecular Structure and Spectra at the Department of Physics of the University of Chicago, where, under Mulliken and C. C. J. Roothaan, he participated in the inception of computational quantum chemistry (1959-1961). He was appointed professor of chemistry at the University of Alberta in 1968. 

Technical Report, Laboratory of Molecular Structure and Spectra, Department of Physics,... 

QUANTUM CHEMISTRY AND THE LABORATORY OF MOLECULAR STRUCTURE AND SPECTRA, CHICAGO, 1960... 

This research was supported in part by the National Science Foundation, Grant No. GP-3698. S.-I.K. wishes to express sincere appreciation to the University of Utah Research Committee for the fellowship granted to him and also to Dr. Juergen A. Hinze of the Laboratory of Molecular Structure and Spectra, Department of Physics, The University of Chicago, for reading and commenting on this manuscript. 

Individual and institutional ties with American scientists, universities, and organizations were a distinctive feature of Lowdin s career Slater acted as his mentor the organization of both Mulliken s Laboratory of Molecular Structure and Spectra and Slater s Solid-State and Molecular Theory Group inspired the creation and organization of the Quantum Chemistry Group. American agencies sponsored the group s activities. 

Bernard]. Ransil (born 1929) obtained his Ph.D. in 1955 at the Catholic University in Washington, D. C., for work on the LCAO-MO-SCF treatment of the H3 molecule. One year later, he became a research associate at the Laboratory of Molecular Structure and Spectra, replacing Roothaan who was on leave in Europe on a Fulbright Scholarship and doing work that led to the first generation of machine programs. A group of... 

Laboratory of Molecular Spectra and Structure, Physics Department, University of Chicago. Professor Mulliken would not necessarily have considered himself a computational chemist, a term that did not come into vogue until about 1980, Nevertheless, his research helped lay the conceptual foundation from which computational chemistry evolved in part. 

This section is concerned with a comprehensive look at these characteristic group absorptions and their relationship to molecular structure. As a major type or class of molecule or functional group is introduced in the succeeding sections, an example of an IR spectrum with the important peak assignments will be given. Spectra of common laboratory substances, representing... 

Other systems like H2-H2 feature a small number of bound states. Whenever molecular pairs form bound dimers, spectroscopic structures appear. First and usually most importantly, the continuum of the purely rotational band appears, but various other structures associated with bound-to-free transition usually show up that are harder to model closely. As a rule, the rototranslational absorption spectra of most molecular systems are not as easily modeled as that of H2-He, because of the dimer structures. Of course, in the typical high-pressure laboratory measurements, dimer structures may be broadened to the point where these are hardly discernible. In such a case, the BC and KO model profiles may become adequate again. In any case, the rototranslational spectra of a number of binary systems have been modeled closely over a broad range of temperatures [58], including the (coarse) dimer structures. 

The first stable intramolecular complexes of pentacoordinate organogermanium derivatives (1-organylgermatranes RGe(OCH2CH2)3N) having a transannular Ge N bond were synthesized in the Voronkov laboratory in 1965. Their synthesis was based on the direct use of RGeCl3 and (RGeOi,5) . Their molecular and crystalline structure , UV spectra, and 15]S[540 spectra as well as then-... 

---