The DOI matches its Crossref record; 14 of the 14 references it cites were found in a registry or an index.
Extension of Gaussian-1 (G1) theory to bromine-containing molecules
Abstract
Bromine bases suitable for computing G1 energies of bromine-containing molecules have been derived. Our recommended procedure for calculating such energies adopts the G1 steps previously introduced by Pople and co-workers with the following modifications: (i) second-order Mo/ller–Plesset (MP2) geometry optimizations use the polarized, split-valence SV4P basis set for bromine along with 6-31G(d) for first- and second-row atoms; (ii) fourth-order Mo/ller–Plesset (MP4) and QCISD(T) energies are calculated with our new bromine bases along with supplemented 6-311G and McLean–Chandler (MC) 6-311G bases for first- and second-row atoms; and (iii) bromine atomic spin–orbit corrections are explicitly taken into account. G1 energies have been calculated for a selection of simple processes involving bromine-containing molecules. The results obtained are within 0.1 eV of experiment except for the ionization energy of Br2, where the inclusion of molecular spin–orbit corrections is necessary to achieve 0.1 eV accuracy.
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Cites
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
Krishnan, R., Binkley, J. S., Seeger, R., & Pople, J. A. (1980) · The Journal of Chemical Physics · doi:10.1063/1.438955 · Cited by 17,772
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18
McLean, A. D., & Chandler, G. S. (1980) · The Journal of Chemical Physics · doi:10.1063/1.438980 · Cited by 9,798
Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
Frisch, M. J., Pople, J. A., & Binkley, J. S. (1984) · The Journal of Chemical Physics · doi:10.1063/1.447079 · Cited by 8,561
Electronic structure calculations on workstation computers: The program system turbomole
Ahlrichs, R., Bär, M., Häser, M., Horn, H., & Kölmel, C. (1989) · Chemical Physics Letters · doi:10.1016/0009-2614(89)85118-8 · Cited by 8,433
Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., Gordon, M. S., DeFrees, D. J., & Pople, J. A. (1982) · The Journal of Chemical Physics · doi:10.1063/1.444267 · Cited by 8,187
Ab initio molecular orbital theory
Hehre, W. J. (1976) · Accounts of Chemical Research · doi:10.1021/ar50107a003 · Cited by 7,930
Clark, T., Chandrasekhar, J., Spitznagel, G. W., & Schleyer, P. V. R. (1983) · Journal of Computational Chemistry · doi:10.1002/jcc.540040303 · Cited by 7,224
Pople, J. A., Head-Gordon, M., & Raghavachari, K. (1987) · The Journal of Chemical Physics · doi:10.1063/1.453520 · Cited by 4,535
Gaussian-1 theory: A general procedure for prediction of molecular energies
Pople, J. A., Head-Gordon, M., Fox, D. J., Raghavachari, K., & Curtiss, L. A. (1989) · The Journal of Chemical Physics · doi:10.1063/1.456415 · Cited by 1,505
Bowers, M. T. (1979) · Cited by 1,083
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Metadata
- Authors
- McGrath, M. P., & Radom, L.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1991-01-01
- Volume
- 94
- Issue
- 1
- Pages
- 511-516
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2013681136
- Cited by
- 567
- References
- 14
- FWCI
- 2.06
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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