The role of d functions in sulfur oxide molecules

An empirical observation that has provoked much debate and interest is the important role that higher angular momentum basis functions play in predicting accurate bond lengths and angles for some molecules containing second-row atoms. Associated with this observation is an anomalously large lowering...

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Bibliographic Details
Published in:Journal of the American Chemical Society 1989-09, Vol.111 (20), p.8059-8060
Main Authors: Patterson, Charles H, Messmer, Richard P
Format: Article
Language:English
Subjects:
Atomic and molecular physics
BOND ANGLE
BOND LENGTHS
CALCULATION METHODS
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
CHALCOGENIDES
CHEMICAL BONDS
DATA
DIMENSIONS
Electronic structure of atoms, molecules and their ions: theory
ELEMENTS
Exact sciences and technology
INFORMATION
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
LENGTH
MATHEMATICAL MODELS
NONMETALS
NUMERICAL DATA
OXIDES
OXYGEN COMPOUNDS
Physics
SULFUR
SULFUR COMPOUNDS 400201 > Chemical & Physicochemical Properties
SULFUR OXIDES
THEORETICAL DATA
Valence bond calculations
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Summary:An empirical observation that has provoked much debate and interest is the important role that higher angular momentum basis functions play in predicting accurate bond lengths and angles for some molecules containing second-row atoms. Associated with this observation is an anomalously large lowering of the calculated total energy when, for example, d functions are included in the basis set as compared to the total energy calculated when only an sp basis set is employed. In this report we provide new insight regarding these observations by considering the kinds of bonding found for sulfur in sulfur oxides and hydrogen sulfide.
ISSN:0002-7863
1520-5126
DOI:10.1021/ja00202a080