The DOI matches its Crossref record; 14 of the 14 references it cites were found in a registry or an index.
Relativistic effects on bonding
Abstract
A recently proposed perturbational approach to relativistic calculations on molecules has been applied to a number of compounds containing heavy elements. Comparison of calculated spectroscopic constants with experiment and results from other theoretical models shows that the method is a viable alternative to more involved treatments. Relativistic corrections are essential for compounds containing heavy elements and result in a contraction of bond distances and a substantial change in bond energies. The perturbational approach lends itself readily to a straightforward interpretation of both effects. It appears that the bond contraction is not due to the relativistic contraction of valence atomic orbitals. It is a direct relativistic effect, the repulsion due to the rise in kinetic energy when bonds are shortened being diminished by the mass–velocity correction.
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Citations
Cites
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Self-citationOn the calculation of bonding energies by the Hartree Fock Slater method
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Self-citationOn the Dirac Theory of Spin 1/2 Particles and Its Non-Relativistic Limit
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Self-citationRelativistic Quantum Chemistry
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Self-citation
Cited by
te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
Self-citationRoothaan-Hartree-Fock-Slater atomic wave functions
Snijders, J. G., Vernooijs, P., & Baerends, E. J. (1981) · Atomic Data and Nuclear Data Tables · doi:10.1016/0092-640x(81)90004-8 · Cited by 799
Self-citationRegular Two-Component Pauli-Like Effective Hamiltonians in Dirac Theory
Chang, C., Pelissier, M., & Durand, P. (1986) · Physica Scripta · doi:10.1088/0031-8949/34/5/007 · Cited by 742
Schreckenbach, G., & Ziegler, T. (1997) · International Journal of Quantum Chemistry · doi:10.1002/(sici)1097-461x(1997)61:6<899::aid-qua3>3.0.co;2-r · Cited by 290
Self-citationA scattering theoretic approach to scalar relativistic corrections on bonding
Delley, B. (1998) · International Journal of Quantum Chemistry · doi:10.1002/(sici)1097-461x(1998)69:3<423::aid-qua19>3.0.co;2-2 · Cited by 275
Metadata
- Authors
- Ziegler, T., Snijders, J. G., & Baerends, E. J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1981-01-15
- Volume
- 74
- Issue
- 2
- Pages
- 1271-1284
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2049997847
- Cited by
- 260
- References
- 14
- FWCI
- 7.17
- Type
- journal article
- Language
- en
- Open access
- closed
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