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Relation of the force constant of a bond to the electric field at a nucleus |
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| Authors: | Sean A C McDowell |
| Abstract: | The change in the electric field at a nucleus in a molecule due to bond stretch is related to the force constant of the stretched bond. The validity of this relationship using approximate wave functions at the SCF and MP2 levels of theory is tested for the diatomic molecules H2, HF, CO, and N2. The effect of basis set variation on H2 is also investigated. © 1997 John Wiley & Sons, Inc. J Comput Chem 18 : 1664–1667, 1997 |
| Keywords: | force constant electric field Hellman– Feynman theorem diatomic molecules bond length |