Keywords

Anomeric effectChemistryAntibonding molecular orbitalAnomerMolecular orbitalMoleculeCrystallographyAb initioAlkane stereochemistryComputational chemistryLone pairAtomic orbitalStereochemistryPhysicsOrganic chemistryElectronQuantum mechanics

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<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potentials including relativistic effects. V. SCF calculations with ω–ω coupling including results for Au2+, TlH, PbS, and PbSe

A b initio self-consistent field calculations are reported for a series of diatomic molecules using relativistic effective core potentials (REP) and basis sets appropriate for ω...

1980 The Journal of Chemical Physics 70 citations

Publication Info

Year
1979
Type
article
Volume
69
Issue
1
Pages
1-26
Citations
169
Access
Closed

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Saul Wolfe, Myung‐Hwan Whangbo, David J. Mitchell (1979). On the magnitudes and origins of the “anomeric effects”, “exo-anomeric effects”, “reverse anomeric effects”, and CX and CY bond -lengths in XCH2YH molecules. Carbohydrate Research , 69 (1) , 1-26. https://doi.org/10.1016/s0008-6215(00)85747-x

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DOI
10.1016/s0008-6215(00)85747-x