Simple electrostatic models for vibrating unsymmetrical triatomic molecules and triatomic ions |
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| Authors: | José Luis Gázquez N K Ray Robert G Parr |
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| Institution: | (1) Department of Chemistry, The Johns Hopkins University, 21218 Baltimore, Maryland, USA;(2) Present address: Facultad de Quimica, Universidad Nacional Autónoma de México, México 20 D.F.;(3) Department of Chemistry, University of North Carolina, 27514 Chapel Hill, North Carolina, USA;(4) Present address: Department of Chemistry, University of Delhi, Delhi-7, India |
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| Abstract: | Bond charge, point-dipole models are used to derive simple universal relations,K
 =0.0435 (K11
K
22)1/2 –0.0086 (K
11
+
K
22), andK
= 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
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.Based on part of a thesis submitted by José L. Gázquez in partial fulfillment of the requirements for the degree of Doctor of Philosophy, The Johns Hopkins University, 1976, and aided by research grants to the Johns Hopkins University and University of North Carolina from the National Institutes of Health and the National Science Foundation. |
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| Keywords: | Bond charge model Unsymmetric triatomic molecules |
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