Summary
The results ofab initio valence bond calculations are reported for H2, with up to 16 nuclear centred and eight midbond 1s and 2p AOs included in them. The 24 AO calculation, with 116S=0 spin structures, gives an STO-6G energy of −1.17237 a.u., which is close to an MP4 estimate of −1.17256 a.u.
Similar content being viewed by others
References
Weinbaum S (1933) J Chem Phys 1:593
Adamanov MN, Bulychev (1966) Teor Eksp Khim 2:685
Bowen HC (1966) Mol Phys 10:299
Magnasco V, Musso GF (1967) J Chem Phys 46:4015
Chong DP, Gagnon PJ, Thorhallsson (1971) Can J Chem 49:1047. See also [6] for MO-CI equivalent
McLean AD, Weiss A, Yoshimine (1960) Rev Mod Phys 32:211
Schaad LJ, Thomas IR (1971) Theor Chim Acta 21:115
Freihaut B, Raff LM (1973) J Chem Phys 58:1202
Norbeck JM, Certain PR (1975) J Chem Phys 63:4127
Wright JS, Barclay VJ (1987) J Chem Phys 86:3054. See also refs. 2–11 therein
Harcourt RD, and Roso W (1978) Can J Chem 56:1093
Skrezenek FL, Harcourt RD (1984) J Am Chem Soc 104:3935
Chalasinski G, Kendall RA, Simons J (1987) J Chem Phys 87:6151
Kolos W, Wolniewicz L (1968) J Chem Phys 49:404
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Harcourt, R.D. Some valence bond calculations for H2 with 1s and 2p basis sets. Theoret. Chim. Acta 78, 267–269 (1991). https://doi.org/10.1007/BF01112849
Received:
Accepted:
Issue Date:
DOI: https://doi.org/10.1007/BF01112849