Global molecular identification from graphs. Neutral and ionized main-group diatomic molecules

Journal of Chemical Information and Computer Sciences

Volumn 42, Issue 1, 2002, Pages 1-7

  James, Bryan ^a   Caviness, Ken ^a   Geach, Jonathan ^a   Walters, Chris ^a   Hefferlin, Ray ^a  

^a SOUTHERN ADVENTIST UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIATOMIC MOLECULES;

CHEMICAL BONDS; COMPUTATION THEORY; IONS; MOLECULAR GRAPHICS; VAN DER WAALS FORCES;

MOLECULAR DYNAMICS;

EID: 0036432583     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci010047j     Document Type: Article

References (12)

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2. Hefferlin, R. Periodic Systems and their Relation to the Systematic Analysis of Molecular Data; Edwin Mellen: Lewiston, NY, 1989; pp xxiii-xxxiv and 151-177.
3. Hefferlin, R.; Campbell, R.; Gimbel, D.; Kuhlman, H.; Cayton, T. The Periodic Table of Diatomic Molecules. I. An Algorithm for Retrieval and Predication of Spectrophysical Properties. J. Quant. Spectrosc. Radiat. Transfer 1979, 21,315-336.
4. Ugi, I.; Bauer, J.; Brandt, J.; Friedrich, J.; Gasteiger, J.; Jochum, C.; Schubert, W. Neue Angewendungsgebiet für Computer in der Chemie. Angew. Chem. 1979, 91, 99-111.
5. Hefferlin, R. Matrix-Product Periodic Systems of Molecules. J. Chem. Inf. Comput. Sci. 1994, 34, 314-317.
6. Reference 2, Chapter 10, pp 351-380.
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8. Huber, K.P., Herzberg, G. Constants of Diatomic Molecules; Van Nostrand: New York, 1979.
9. Krasnov, K.S., Ed. Molekulyarnye Postoyanye Neorganucheskikx Soedinenij; Khimia: Leningrad, 1979; pp 56 and 142. An English translation of an earlier edition: Schmorak, J. Handbook of Molecular Constants of Inorganic Compounds; Israeli Program for Scientific Translation: Jerusalem, 1970.
10. Krasnov, K.S., Ed. Molekulyarnye Postoyanye Neorganucheskikx Soedinenij; Khimia: Leningrad, 1979; pp 56 and 142. An English translation of an earlier edition: Schmorak, J. Handbook of Molecular Constants of Inorganic Compounds; Israeli Program for Scientific Translation: Jerusalem, 1970.
11. Jacox, M.E. Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules. In NIST Chemistry WebBook, NIST Standard Reference Database Number 69; Mallard, W.G., Linstrom, P.J., Eds.; National Institute of Standards and Technology: Gaithersburg, MD, 2000 (http://webbook.nist.gov).
12. Hefferlin, R.; James, B.; Walters, C.; Geach, J.; Caviness, K. Global Molecular Identification from Graphs. Main-Group Triatomic Molecules. Croat. Chem. Acta, accepted June 12, 2001.