Abstract
The potential energy surfaces for a number of quartet and sextet states of the system ReH 2 have been studied using ab initio CASSCF-CI and MCPF calculations. Different basis sets have been applied, and the treatment of correlation effects is discussed. The basis sets used are larger than the ones used in other investigations on dihydrides of third-row transition metals.
The global energy minimum of the ReH 2 system is obtained with the H 2 molecule infinitely separated from the Re atom in its 6 S state. The most stable bound state is linear 6Σ + g with R Re-H = 1.88Å 12.2 kcal/mole above the reference state. A 4 B 1 state with R Re-H = 1.72Å and a bond angle of 117 degrees is found 19.8 kcal/mole above the reference. Comparative calculations show that these two energy minima have close analogues for the H-Re-C H 3 system. The relationship between bonding energies and atomic spectra is discussed.
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References
E. Rytter, Private communication
I. Panas, J. Schule, P. Siegbahn, and U. Wahlgren Chem. Phys. Lett. 149(3), 265–272 (1988)
J. Almlöf, K. Faegri jr., and H. Grelland, Chem. Phys. Lett. 114(1), 53–57 (1985)
O. Gropen, O. Boland, and U. Wahlgren, To be published
Odd Gropen, J. Comp. Chem. 8(7), 982–1003 (1987)
S. Huzinaga, J. Chem. Phys. 42(4), 1293–1302 (1965)
R. C. Raffenetti, J. Chem. Phys. 58, 4452 (1970)
F. B. van Duijnevelt, IBM Technical Research Report No. RJ-945 (1971)
P. E. M. Siegbahn, J. Almlöv, A. Heiberg, and B. O. Roos, J. Chem. Phys. 74(4), 2384–2396 (1981)
P. E. M. Siegbahn, Int. J. Quantum Chem. 23, 1869–1889 (1983)
Molecule is a vectorized Gaussian integral program written by J. Almlöf. Sweden is a vectorized SCF-CASSCF, direct CI and CCI program written by P. Siegbahn, B. Roos, P. Taylor, A. Heiberg, J. Almlöf, S. Langhoff, and D. P. Chong
C. E. Moore, Atomic Energy Levels, U. S. Dept. of commerce, Nat. Bur. Stand., U. S. Government print office, Washington D. C. 1958.
R. Ahlrichs, P. Scharf, and C. Erhardt, J. Chem. Phys. 82, 890 (1985)
R. Ahlrichs and P. Scharf, in: Ab initio methods in quantum chemistry — part 1 ed. K. P. Lawley, Wiley, New York 1987 p. 501
R. J. Gdanitz and R. Ahlrichs, Chem. Phys. Lett. 143(5), 413–420 (1988)
D. P. Chong and S. R. Langhoff, J. Chem. Phys. 84, 5606–5610 (1986)
S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 61–72 (1974)
C. W. Bauschlicher, jr., S. R. Langhoff, H. Partridge, and L. A. Barnes, J. Chem. Phys. 91(4), 2399 (1989)
M. Blomberg, P. Siegbahn, U. Nagashima, and J. Wennerberg, J. Am. Chem. Soc. 113, 424 (1991)
K. Balasubramanian and J. Z. Wang, J. Chem. Phys. 91(12), 7761–7771 (1989)
K. Balasubramanian and D. Liao, J. Phys. Chem. 92, 6259–6264 (1988)
U. Brandemark, M. Blomberg, L. Pettersson, and P. Siegbahn, J. Phys. Chem. 88, 4617–4621 (1984)
K. Balasubramanian and D. Dai, J. Chem. Phys. 93(10), 7243–7255 (1990)
J. J. Low and W. A. Goddard, Org. Met. 5(4), 609–622 (1986)
E. Poulain, J. Garcia-Prieto, and M. E. Ruiz, Int. J. Quantum Chem. 29, 1181–1190 (1986)
K. Balasubramanian, J. Chem. Phys. 87(5), 2800–2805 (1987)
M. Sjøvoll and O. Gropen, To be published
K. Balasubramanian and M. Z. Liao, J. Phys. Chem. 92, 361–364 (1988)
I. Panas, P. Siegbahn, and U. Wahlgren, in Computational Chemistry — The Challenge of d and f electrons, eds. D. Salahub and M. Zerner, Toronto 1988
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© 1992 Plenum Press, New York
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Swang, O., Fœgri, K., Gropen, O. (1992). Theoretical Study of ReH2 . In: Pacchioni, G., Bagus, P.S., Parmigiani, F. (eds) Cluster Models for Surface and Bulk Phenomena. NATO ASI Series, vol 283. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-6021-6_37
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DOI: https://doi.org/10.1007/978-1-4684-6021-6_37
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