Abstract
The electronic structures and nuclear quadrupole interactions (NQI) of the 19F* (I= 5/2) state of 19p nucleus in solid BP3 are studied using the first-principles Hartree-Fock-Roothaan procedure including many-body electron correlation effects. The calculated NQI parameters, 19p* quadrupole coupling constant (e2qQ) and asymmetry parameter η,were found to be in satisfactory agreement with experiment for the solid state system, which gives confidence in the reliability of the calculated electronic structures in the solid and hence the factors found to influence the binding of the molecules in the solid. It was found that the intermolecular binding energy primarily arises from Van der Waals (VDW) interactions between the molecules resulting from intermolecular many-body effects, which counteract the repulsive interactions between the molecules arising from one-electron Hartree-Fock (HP) theory.
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Aryal, M.M., Mishra, D.R., Paudyal, D.D., Byahut, S., Maharjan, N.B., Adhikari, N.P., Scheicher, R.H., Jeong, J., Badu, S.R., Pink, R.H., Chow, L., Das, T.P.: Understanding nuclear quadrupole interactions of 35CI, 79Br and 129I and binding energies of solid halogens at first-principles level. Hyperfine Interact. (2008). doi:l0.l007/s10751-008-9633-9
Bertholdt, K., Frank, M., Gubitz, F., Kreische, W., Losch, B., Ott, C., Roseler, B., Schneider, M., Schwab, F., Stammler, K., Weeske, G.: Nuclear quadrupole interaction in solid HF and trifluoroaminoboranes. J. Mol. Struct. 192, 199 (1989)
Mootz, D., Steffen, M.: Boron trifluoride: crystal structure of a metastable phase. Angew. Chern. Int. Ed. Engl. 19, 483 (1980)
Das, T.P.: In: Kaplan, T.A., Mahanti, S.D. (eds.) Electronic Properties of Solids Using Cluster Methods, pp. 1–28. Plenum, New York (1995)
Das, T.P.: Theory of origin of hyperfine interactions in atomic systems. Hyperfine Interact. 34, 149 (1987)
Gaussian 03, Revision C.02, Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery, J.A., Jr., Vreven, T., Kudin, K.N., Burant, J.C., Millam, J.M., Iyengar, S.S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G.A., Nakatsuji, H., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., KIene, M., Li, X., Knox, J.E., Hratchian, H.P., Cross, J.B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Ayala, P.Y., Morokuma, K., Voth, G.A., Salvador, P., Dannenberg, J.J., Zakrzewski, V.G., Dapprich, S., Daniels, A.D., Strain, M.C., Farkas, O., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Ortiz, J.V., Cui, Q., Baboul, A.G., Clifford, S., Cioslowski, J., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Gonzalez, C., Pople, J.A.: Gaussian Inc., Wallingford CT (2004)
Pink, R.H., Dubey, A., Mahato, D.N., Badu, S.R., Scheicher, R.H., Mahanti, M.K., Huang, M.B., Saha, H.P., Chow, L., Das, T.P.: Theory of electronic structure and nuclear quadrupole interactions in the BF3-NH3 complex and methyl derivatives. Hyperfine Interact. (2008). doi:l0.l007/s10751-008-9636-6
Dubey, A., Saha, H.R., Pink, R.H., Badu, S.R., Mahato, D.N., Scheicher, R.H., Mahanti, M.K., Chow, L., Das, T.P.: Nuclear quadrupole interactions and electronic structure of BF3·H20 complex. Hyperfine Interact. (2008). doi:l0.l007/s10751-008-9632-x
Mishra, K.C., Duff, K.J., Das, T.P.: New values of quadrupole moments of fluorine nuclei. Phys. Rev. B 25, 3389 (1982)
Halkier, A., Christiansen, O., Sundholm, D., Pyykkö, P.: An improved value of the nuclear quadrupole moment of the 197 keV I=5/2 excited 19F. Chern. Phys. Lett. 271, 273 (1993)
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Mahato, D.N. et al. (2008). First principles study of nuclear quadrupole interactions in the molecular solid BF3 and the nature of binding between the molecules. In: Pasquevich, A., Rentería, M., Saitovitch, E.B., Petrilli, H. (eds) HFI/NQI 2007. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-85320-6_2
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DOI: https://doi.org/10.1007/978-3-540-85320-6_2
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