Theoretical Models of Chemisorption of Ions and Small Molecules on Polymers

Re, Giuseppe Del

doi:10.1007/978-94-009-9812-4_11

Quantum Theory of Polymers 1978

DOI: 10.1007/978-94-009-9812-4_11

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Theoretical Models of Chemisorption of Ions and Small Molecules on Polymers

Giuseppe Del Re

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1980

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Studies on Charge‐Transfer Theory Mulliken Population and Measure of Charge Transfer

Otto

Ladik

1980

Israel Journal of Chemistry

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The gross occupations of molecular orbitals in charge‐transfer complexes are defined in terms of a multiconfigurational scheme over nonorthogonal orbitals. Their physical significance is illustrated by reference to Mulliken's gross atomic populations, of which they are the molecular analogs: under well specified approximations the corresponding net atomic charges provide a uniquely defined set of point charges representing a molecule in an electric field. Alternatives and limitations to the use of gross occupations as measures of charge transfer (and to methods for obtaining them) are illustrated by ab initio computations of Li+‐H2O, HCN‐CO, formamide‐glyoxal, TCNE‐Benzene: in particular, geometrical criteria for partitioning the total charge density are briefly presented.

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Studies on Charge‐Transfer Theory Mulliken Population and Measure of Charge Transfer

Otto

Ladik

1980

Israel Journal of Chemistry

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Theoretical Models of Chemisorption of Ions and Small Molecules on Polymers

Cited by 1 publication

References 19 publications

Studies on Charge‐Transfer Theory Mulliken Population and Measure of Charge Transfer

Studies on Charge‐Transfer Theory Mulliken Population and Measure of Charge Transfer

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