Quantum Chemistry Literature Data Base

K. Ohno and K. Morokuma, Quantum Chemistry Literature Data Base Bibliography of Ab Initio Calculations for 1978-1980, Elsevier, Amsterdam, The Netherlands, 1982. 

K. Ohno and K. Morokuma, Quantum Chemistry Literature Data Base... 

Ohno, K., and Morokuma, K., Quantum Chemistry Literature Data Base, Elsevier, Amsterdam, 1982 yearly supplements published in special issues of the journal Theochem. 

Ohno, K. and Morokuma, K., Quantum Chemistry Literature Data Base, Elsevier, New York, 1982. This book contains a bibliography of ab initio calculations for 1978-1980, with more than 2500 literature citations. Since 1982, annual updates of this data base are being published in J. Mol. Structure (THEOCHEM). 

Fig. 1. Number of theoretical papers published in the period between 1978 and 1992 for atoms and molecules containing specified elements. The numbers have been obtained from the Quantum Chemistry Literature Data Base (Hosoya et al. 1993).

Hosoya, H., S. Yamabe, K. Morokuma and K. Ohno, 1993, Quantum Chemistry Literature Data Base (1978-1992), Release 1993 (The Institute for Molecular Science and National Center for Science Information System, Tokyo). 

Information derived from the database of the Chemical Abstracts Service, Columbus, Ohio, and the Quantum Chemistry Literature Data Base, Okazaki, Japan. See, e.g., Y. Osamura, S. Yamabe, F. Hirota, H. Hosoya, S. Iwata, H. Kashiwagi, K. Morokuma, M. Togasi, S. Obara, K. TanaLca, and K. Ohno, Int.J. Quantum. Chem., 18,393 (1980). QCLDB—Quantum Chemistry Literature Data Base—A Trial. 

Richards, W. G. Scott, P. R. Sackwild, V. Robins, S. A. A Bibliography of Ab Initio Molecular Wave Functions. Supplement for 1978-1980, Clarendon Press, Oxford 1981. Ohno, K. Morokuma, K. Quantum Chemistry Literature Data Base - Bibliography of Ab Initio Calculations for 1978-1980, Elsevier, Amsterdam 1982. 

Half-life and other reaction-based coefficient values can be obtained from the literature for all nuclides of interest, and they will be used in the model equations. It is well known that Cs has a half-life of 30.23 yrs to Ba intermediate with a half-life of 2.55 min, which in turn transmutes to the stable Ba. This means that for all practical purposes, Cs transmutes to Ba with a half-life of 30.23 yrs. For Sr, it has a half-life of 28.1 yrs to with a half-life of 3.1 h, then to with a half-life of 64 h, and then to Zr with a half-life of 0.81 s, and finally to the stable Zr. For Cs, it practically transmutes to Ba with a half-life of 3 x 10 yrs. As for the lanthanides, their half-lives are also available in the literature (CRC Handbook of Chemistry and Physics). If reaction pathways and parameters cannot be obtained from the literature, they could be simulated from open-source or in-house quantum mechanical software packages with the aid of other data available in the literature, such as radiation cross-section values. 

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