Abstract
Nonrelativistic and quasirelativistic energy-adjusted pseudopotentials for fixed 4f subconfigurations of the rare earth elements La through Lu together with corresponding optimized valence basis sets have been used in SCF and CI(SD) calculations to determine the spectroscopic constants for the energetically low lying superconfigurations of the lanthanide monohydrides, monoxides and monofluorides. The experimentally observed trends in dissociation energies, bond lengths and vibrational frequencies for the ground states of the calculated superconfigurations of the monoxides and monofluorides are well reproduced. The results for the monohydrides are mainly predictions.
Similar content being viewed by others
References
Dolg M, Savin A, Stoll H, Preuss H (1989) Theor Chim Acta 75:173–194
Field RW (1982) Ber Bunsenges Phys Chem 86:771
Dolg M, Wedig U, Stoll H, Preuss H (1987) J Chem Phys 86:866
Martin WC, Zalubas R, Hagan L (1978) Atomic energy levels-the rare earth elements. NSRDS-NBS-60, National Bureau of Standards, US Dept. of Commerce, Washington
Krauss M, Stevens WJ (1984) Annu Rev Phys Chem 35:357
Bachelet GB, Hamann DR, Schlüter M (1982) Phys Rev B 26:4199
Hay PJ, Wadt WR (1985) J Chem Phys 82:270
Hay PJ, Wadt WR (1985) J Chem Phys 82:299
Sakai Y, Miyoshi E, Klobukowski M, Huzinaga S (1987) J Comp Chem 8:226
Sakai Y, Miyoshi E, Klobukowski M, Huzinaga S (1987) J Comp Chem 8:256
Schwerdtfeger P (1978) Program JUSTPOT, Universität Stuttgart, West Germany
Froese Fischer C (1977) Program MCHF77, Pennsylvania State University, Pennsylvania
Froese Fischer C (1977) The Hartree-Fock method for atoms — A numerical approach. Wiley New York
Dolg M (1987) Modified version of the program MCHF77, Ref. 12
Wood JH, Boring AM (1978) Phys Rev B18:2701
Cowan RD, Griffin DC (1976) J Opt Soc Am 66:1010
Wadt WR, Hay PJ (1985) J Chem Phys 82:284
Kobus J, Jaskolski W (1987) J Phys B, At Mol Phys 20:4949
Kobus J (1986) Acta Phys Pol. B17:771
Karwowski J, Kobus J (1985) Int J Quant Chem 28:741
Pacios LF, Christiansen PA (1985) J Chem Phys 82:2664
Hurley MM, Pacios LF, Christiansen PA, Ross RB, Ermler WC (1986) J Chem Phys 84:6840
LaJohn LA, Christiansen PA, Ross RB, Atashroo T, Ermler WC (1987) J Chem Phys 87:2812
Lee YS, Ermler WC, Pitzer KS (1977) J Chem Phys 67:5861
Ermler WC, Lee YS, Pitzer KS, Winter NW (1978) J Chem Phys 69:976
Kahn LR, Baybutt P, Truhlar DG (1976) J Chem Phys 65:3826
Christiansen PA, Lee YS, Pitzer KS (1979) J Chem Phys 71:4445
Barthelat FC, Durand P (1981) Program PSATOM, Universite Paul Sabatier, Toulouse, France
Werner HJ, Universität Bielefeld, West Germany, Meyer W (1987) Universität Kaiserslautern, West Germany, program MOLPRO, Cray version
Huzinaga S (1964) J Chem Phys 42:1293
Dunning TH (1970) J Chem Phys 53:2823
Dunning TH, Hay PJ (1977) In: Schaefer HF (ed) Modern theoretical chemistry, vol. III. Methods of electronic structure theory. Plenum Press, New York
Huzinaga S, Andzelm J, Klobukowski M, Radzio-Andzelm E, Sakai Y, Tatewaki H (1984) Gaussian basis sets for molecular calculations. In: Physical sciences data, vol 16. Elsevier, Amsterdam
Langhoff SR, Davidson ER (1974) Int J Quantum Chem 8:61
Vander Sluis KL, Nugent LJ (1974) J Chem Phys 60:1927
Vander Sluis KL, Nugent LJ (1974) J Opt Soc Am 64:687
Sugar J, Reader J (1973) J Chem Phys 59:2083
Murad E, Hildenbrand DL (1980) J Chem Phys 73:4005
McMurchie L, Elbert S, Langhoff S, Davidson ER (1982) Program MELD, University of Washington, Seattle, Washington; van Lenthe JH, Saunders VR (1985) Program ATMOL, Science and Engineering Research Council, Daresbury Laboratory, Warrington, Great Britain
Huber KP, Herzberg G (1979) Molecular spectra and molecular structure, IV. Constants of diatomic molecules. Van Nostrand, New York
Hafner P, Schwarz WHE, Esser M, Wechsel-Trakowski E (1978) Program UHREL, Institut für Theoretische Chemie, Universität Siegen
Grant IP, McKenzie BJ, Norrington PH, Mayers DF, Oxford University, Pyper NC, Cambridge University (1980) Program MCDF
Ames LL, Walsh PN, White D (1967) J Phys Chem 71:2707
Wedig U, Dolg M, Stoll H, Preuss H (1986) In: Veillard A (ed) Quantum chemistry. The challenge of transition metals and coordination chemistry, vol. 176. (NATO ASI Series, Series C) Reidel, Dordrecht
Kolb D, Johnson WR (1982) Phys Rev A26:19
Meyer W (1973) J Chem Phys 58:1017; (1976) 64:407
Bernard A, Effantin C (1986) Can J Phys 64:246
Dulick M, Murad E, Barrow RF (1986) J Chem Phys 85:385
McDonald SA (1985) Ph.D. thesis, M.I.T., cited in ref. 49
Linton C, McDonald S, Rice S, Dulick M, Liu YC, Field RW (1983) J Molec Spec 101:332
Bernard A, Sibai AM (1980) Z Naturforsch 35a:1313
Linton C, Dulick M, Field RW, Carette P, Leyland PC, Barrow RF (1983) J Molec Spec 102:441
Dulick M, Field RW, Beaufils JC, Schamps J (1981) J Molec Spec 87:278
Yadav BR, Rai SB, Rai DK (1981) J Molec Spec 89:1
Carette P, Hocquet A, Donay M, Pinchemel P (1987) J Molec Spec 124:243
Kulikov AN, Kaledin LA, Kobyliansky AI, Gurvich LV (1984) Can J Phys 62:1855
Linton C, Gaudet DM, Schall H (1986) J Molec Spec 115:58
Kaledin LA, Shenyavskaya EA (1981) J Molec Spec 90:590
Liu YC, Linton C, Schall H, Field RW (1984) J Molec Spec 104:72
Lumley DJW, Barrow RF (1978) J Molec Spec 69:494
Gole J, Chalek CL (1976) J Chem Phys 65:4384
Murad E (1978) Chem Phys Lett 59:359
Balducci G, Gigli G, Guido M (1977) J Chem Phys 67:147
Murad E, Hildenbrand DL (1976) J Chem Phys 65:3250
Dirscherl R, Michel WK (1976) Chem Phys Lett 43:547
Cosmovici CB, D'Anna E, D'Innocenzo A, Leggieri G, Perrone A, Dirscherl R (1977) Chem Phys Lett 47:241
Radzig AA, Smirnov BM (1985) Reference data on atoms, molecules and ions (Springer Series in Chemical Physics, vol 31) Springer, Berlin Heidelberg New York Tokyo
Kleinschmidt PD, Lau KH, Hildenbrand DL (1981) J Chem Phys 74:653
Lee HU, Zare RN (1977) J Molec Spec 64:233
Linton C, Dulick M, Field RW (1979) J Molec Spec 78:428
Linton C, Dulick M, Field RW, Carette P, Barrow RF (1981) J Chem Phys 74:189
DeKock RL, Weltner W (1971) J Chem Phys 75:514
Barrow RF, Clements RM, Harris SM, Jenson PP (1979) Astrophys J 229:439
Gabelnick SD, Reedy GT, Chasanovm MG (1974) J Chem Phys 60:1167
Dulick M, Field RW (1985) J Molec Spec 113:105
Yadav BR, Rai DK, Rai SB (1976) Can J Phys 54:2429
VanZee RJ, Ferrante RF, Zeringue KJ, Weltner W (1981) J Chem Phys 75:5297
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Dolg, M., Stoll, H. Pseudopotential study of the rare earth monohydrides, monoxides and monofluorides. Theoret. Chim. Acta 75, 369–387 (1989). https://doi.org/10.1007/BF00526695
Received:
Accepted:
Issue Date:
DOI: https://doi.org/10.1007/BF00526695