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Simple electrostatic models for vibrating unsymmetrical triatomic molecules and triatomic ions (1978)

Gázquez, José Luis ; Ray, N. K. ; Parr, Robert G.

Springer

Theoretical chemistry accounts 49 (1978), S. 1-11

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ISSN: 1432-2234

Keywords: Bond charge model ; Unsymmetric triatomic molecules

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract Bond charge, point-dipole models are used to derive simple universal relations,K θθ=0.0435 (K11 K 22)1/2 −0.0086 (K 11 + K 22), andK θθ = 0.11 (K 11 K 22)1/2 −0.0055 (K 11 +K 22), between the bond stretching force constantsK 11 andK 22 and bond bending force constantK θθ for linear and bent unsymmetrical triatomic molecules respectively. The relations are shown to be approximately valid for a number of molecules. An extension of the models to include charged species (ions) in triatomic molecules is also presented and tested, giving good results.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00552733

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