Abstract
Chemical structure and energy calculations1 are unique among the available research tools in that they do not require the molecule in question to have been made or isolated — or even that it is capable of existence. Calculations are capable of delivering structures, energies and electronic properties such as dipole moments, charge distributions or ionization potentials with reasonable accuracy at a fraction of the cost (both financial and in time and effort) of comparable experimental studies. Two main types of structure and energy calculation are available: force-field (molecular-mechanics) and molecular orbital (MO) calculations. The latter can be subdivided into the semiempirical (MINDO/3, MNDO, AM1, PM3 etc.) and ab initio techniques. The object of this article is to provide an overview of the cost (in computer time), applicability and accuracy of the various methods.
Keywords
- Molecular Orbital
- Configuration Interaction
- Valence Orbital
- Slater Type Orbital
- Comparable Experimental Study
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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References
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© 1990 Plenum Press, New York
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Clark, T. (1990). Force-Field and Molecular Orbital Calculations in Organosulfur Chemistry. In: Chatgilialoglu, C., Asmus, KD. (eds) Sulfur-Centered Reactive Intermediates in Chemistry and Biology. NATO ASI Series, vol 197. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-5874-9_1
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DOI: https://doi.org/10.1007/978-1-4684-5874-9_1
Publisher Name: Springer, Boston, MA
Print ISBN: 978-1-4684-5876-3
Online ISBN: 978-1-4684-5874-9
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