Collect. Czech. Chem. Commun.
2003, 68, 75-88
https://doi.org/10.1135/cccc20030075
Group IIIa Hydrides XH2 and XH2- (X = B, Al, Ga): Electron Affinities and Singlet-Triplet Splittings Revisited
Ivan Černušáka,*, Alena Zavažanováa,b, Juraj Raaba and Pavel Neográdya
a Department of Physical Chemistry, Faculty of Science, Comenius University, Mlynská dolina, SK-842 15 Bratislava, Slovakia
b Nuclear Regulatory Authority of the Slovak Republic, Okružná 5, SK-918 64 Trnava, Slovakia
References
1. J. Chem. Phys. 1990, 93, 5883; and references therein.
< K. K., Balasubramanian K.: https://doi.org/10.1063/1.459585>
2. J. Chem. Phys. 1996, 105, 6607.
< L. B., Jr., Banisaukas J. J., III, Babb R., Davidson E. R.: https://doi.org/10.1063/1.471974>
3. Chem. Phys. Lett. 1994, 218, 387.
< C. J., Dulles F. J., Storer J. W., Worthington S. E.: https://doi.org/10.1016/0009-2614(94)00030-1>
4. Diamond Rel. Mat. 2000, 9, 596.
< R. Q., Chu T. S., Bello I., Lee S. T.: https://doi.org/10.1016/S0925-9635(99)00320-9>
5. Chem. Listy 1997, 91, 460.
R.:
6. Chem. Phys. Lett. 1988, 145, 359.
< J. A., Schleyer P. v. R., Kaneti J., Spitznagel G. W.: https://doi.org/10.1016/0009-2614(88)80190-8>
7. J. Mol. Spectrosc. 1996, 178, 172.
< J. P., Buenker R. J., Hirsch G., Jensen P., Bunker P. R.: https://doi.org/10.1006/jmsp.1996.0171>
8. Mol. Phys. 1996, 88, 105.
< M., Bunker P. R., Kraemer W. P., Osman G., Jensen P.: https://doi.org/10.1080/00268979609482403>
9. Chem. Phys. 1994, 185, 13.
< P., Mijoule C., Manceron L., Bouteiller Y.: https://doi.org/10.1016/0301-0104(94)00110-3>
10. Adv. Chem. Phys. 1969, 14, 35.
J.:
11. Adv. Chem. Phys. 1999, 110, 1.
< J., Li X.: https://doi.org/10.1002/9780470141694.ch1>
12. Bartlett R. J. in: Modern Electronic Structure Theory (D. R. Yarkony, Ed.), Part II, p. 1047. World Scientific, Singapore 1995.
13. Urban M., Černušák I., Kellö V., Noga J. in: Methods in Computational Chemistry (S. Wilson, Ed.), Vol. 1, p. 117. Plenum Press, New York 1987.
14. Urban M., Neogrády P., Hubač I. in: Recent Advances in Coupled-Cluster Methods (R. J. Bartlett, Ed.), p. 275. World Scientific, Singapore 1997.
15. Chem. Phys. Lett. 1990, 165, 513.
< R. J., Watts J. D., Kucharski S. A., Noga J.: https://doi.org/10.1016/0009-2614(90)87031-L>
16. Chem. Phys. Lett. 1985, 157, 479.
< K., Trucks G. W., Pople J. A., Head-Gordon M.: https://doi.org/10.1016/S0009-2614(89)87395-6>
17. Stanton J. F., Gauss J., Watts J. D., Nooijen M., Oliphant N., Perera S. A., Szalay P. G., Lauderdale W. J., Kucharski S. A., Gwaltney S. R., Beck S., Balková A., Bernholdt D. E., Baeck K. K., Rozyczko P., Sekino H., Hober C., Bartlett R. J.: Advanced Concepts in Electronic Structure – ACES II, a program product of the Quantum Theory Project, University of Florida. Integral packages included are VMOL (J. Almlöf and P. R. Taylor); VPROPS (P. Taylor), ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen and P. R. Taylor).
18. Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Zakrzewski V. G., Montgomery J. A., Jr., Stratmann R. E., Burant J. C., Dapprich S., Millam J. M., Daniels A. D., Kudin K. N., Strain M. C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G. A., Ayala P. Y., Cui Q., Morokuma K., Malick D. K., Rabuck A. D., Raghavachari K., Foresman J. B., Cioslowski J., Ortiz J. V., Stefanov B. B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., Martin R. L., Fox D. J., Keith T., Al-Laham M. A., Peng C. Y., Nanayakkara A., Gonzalez C., Challacombe M., Gill P. M. W., Johnson B., Chen W., Wong M. W., Andres J. L., Gonzalez C., Head-Gordon M., Replogle E. S., Pople J. A.: Gaussian 98, Revision A9. Gaussian Inc., Pittsburgh (PA) 1998.
19. Andersson K., Barysz M., Bernhardsson A., Blomberg M. R. A., Cooper D. L., Fleig T., Fülscher M. P., de Graaf C., Hess B. A., Karlström G., Lindh R., Malmqvist P.-A., Neogrády P., Olsen J., Roos B. O., Sadlej A. J., Schütz M., Schimmelpfennig B., Seijo L., Serrano-Andrés L., Siegbahn P. E. M., Stalring J., Thorsteinsson T., Veryazov V., Widmark P.-O.: MOLCAS, Version 5. University of Lund, Lund 2000.
20a. Theor. Chim. Acta 1990, 77, 291.
< P.-O., Malmquist P.-A., Roos B.: https://doi.org/10.1007/BF01120130>
20b. Theor. Chim. Acta 1991, 79, 419.
< P.-O., Persson B. J., Roos B. O.: https://doi.org/10.1007/BF01112569>
21. J. Chem. Phys. 1989, 90, 1007. See also the EMSL library http://www.emsl.pnl.gov:2080/forms/basisform.html.
< T. H., Jr.: https://doi.org/10.1063/1.456153>
22. J. Chem. Phys. 1992, 96, 6769.
< R. A., Dunning T. H., Jr., Harrison R. J.: https://doi.org/10.1063/1.462569>
23. J. Chem. Phys. 1995, 103, 4572.
< D. E., Dunning T. H., Jr.: https://doi.org/10.1063/1.470645>
24. J. Chem. Phys. 1993, 98, 1358.
< D. E., Dunning T. H., Jr.: https://doi.org/10.1063/1.464303>
25. Theor. Chim. Acta 1995, 90, 87.
< K., Dumez B., Widmark P.-O., Roos B. O.: https://doi.org/10.1007/BF01113842>
26. Collect. Czech. Chem. Commun. 2003, 68, 211. See also: http://molpir.fns.uniba.sk/Pol_dk.txt.
< I., Kellö V., Sadlej A. J.: https://doi.org/10.1135/cccc20030211>
27. J. Chem. Phys. 2001, 114, 48.
< W. A., Harrison R. J., Dixon D. A.: https://doi.org/10.1063/1.1329891>
28. J. Chem. Phys. 2000, 112, 5.
< M., Sadlej A. J.: https://doi.org/10.1063/1.480556>
29. Mol. Phys. 2002, 100, 541.
< P., Medveď M., Černušák I., Urban M.: https://doi.org/10.1080/00268970110095660>
30. Chem. Phys. Lett. 1998, 286, 243.
< A., Helgaker T., Jørgensen P., Klopper W., Koch H., Olsen J., Wilson A. K.: https://doi.org/10.1016/S0009-2614(98)00111-0>
31. J. Chem. Phys. 1997, 106, 9639.
< T., Klopper W., Koch H., Noga J.: https://doi.org/10.1063/1.473863>
32. J. Chem. Phys. 1994, 100, 7410.
< K. A., Woon D. E., Dunning T. H., Jr.: https://doi.org/10.1063/1.466884>
33. Collect. Czech. Chem. Commun. 1998, 63, 1409.
< M., Neogrády P., Raab J., Diercksen G. H. F.: https://doi.org/10.1135/cccc19981409>
34a. J. Phys. Chem. 2000, 104, 7580.
< R. J.: https://doi.org/10.1021/jp994138j>
34b. Bartmess J. E. in: Negative Ion Energetics Data, NIST Chemistry WebBook, NIST Standard Reference Database Number 69 (P. J. Linstrom and W. G. Mallard, Eds). National Institute of Standards and Technology, Gaithersburg (MD) 2001. See also http://webbook.nist.gov.