Molecular structure and spectra

Hartree-Fock (HF), molecular orbital theory satisfies most of the criteria, but qualitative failures and quantitative discrepancies with experiment often render it useless. Methods that systematically account for electron correlation, employed in pursuit of more accurate predictions, often lack a consistent, interpretive apparatus. Among these methods, electron propagator theory [1] is distinguished by its retention of many conceptual advantages that facilitate interpretation of molecular structure and spectra [2, 3, 4, 5, 6, 7, 8, 9]. 

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. 

Bartlett RJ (1989) Coupled-cluster approach to molecular structure and spectra a step toward predictive quantum chemistry. J Phys Chem 93 1697-1708... 

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

R. J. Bartlett, /. Phys. Chem., 93, 1697 (1989). Coupled-Cluster Approach to Molecular Structure and Spectra A Step Toward Predictive Quantum Chemistry. 

G. Herzberg and J. W. C. Johns, Symposium on Molecular Structure and Spectra, Ohio State University, 1963. G. Herzberg, "The Spectra and Structure of Simple Free Radicals", Cornell University Press, Ithaca (1971). 

Herzberg, G. (1950). Molecular Structure and Spectra. I. Spectra of Diatomic Molecules. Van Nostrand-Reinhold, Princeton, New Jersey. 

Fleischhauer, J., Michl, J., MCD of Nonaromatic Cyclic ji Electron Systems. 4. Explicit Relations between Molecular Structure and Spectra J. Phys. Chem. A 2000, 104, 7776 7784. 

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. 

Recently, due to both availability of the Fourier transform VCD spectrometers (FT-VCD) and DFT software for predicting the VCD spectra, the VCD technique has become widely recognized and used [108-110]. DFT has been accepted by the ab initio quantum chemistry community as a cost-effective approach to computations of molecular structures and spectra (vibrational and NMR) of molecules of chemical interest. Many studies have shown that vibrational frequencies and VCD intensities calculated by means of DFT methods are more reUable than those obtained at the MP2 level [87]. 

Bartlett, R. J., Tlie coupled-cluster approach to molecular structure and spectra A step towards predictive quantum chemistry. J. Phys. Chem. 93 xxx (1989). Summarizes some of the important advances made in the field since the publication of Bartlett s 1981 review (see above). 

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... 

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