Molecular shapes and molecular structures Chemical Physics Letters ( IF 1.901 ) Pub Date : 28 March 1 , DOI: 10.1016/0009-2614(86)85103-x R.G. WoolleyThe first part is a response to E.B. Wilson's remarks about molecular structure at the 1979 Sanibel Symposium; his proposed extension of the notion of “potential energy surface” is a convention, not a part of fundamental molecular quantum theory. An energy surface has no essential role in a non-adiabatic theory which, both in principle and practice, can account for the spectroscopic term formulae with greater accuracy than models based on PE surfaces. Results obtained from the generator coordinate method are cited as confirmation of this conclusion. Claverie and Diner's distinction between “quantum structure” and “classical molecular structure” is discussed; it is the latter that is problematic in molecular quantum theory. The use of molecular structure is optional, and determined by utility, rather than essential in chemical physics; photoelectron spectroscopy is an example where this appreciation has proved fruitful.
Molecular shapes and molecular structures <br>Chemical Physics Letters ( IF 1.901 ) Pub Date : 28 March 1 , DOI: 10.1016/0009-2614(86)85103-x <br>R.G. Woolley<br><br>The first part is a response to E.B. Wilson's remarks about molecular structure at the 1979 Sanibel Symposium; his proposed extension of the notion of “potential energy surface” is a convention, not a part of fundamental molecular quantum theory. An energy surface has no essential role in a non-adiabatic theory which, both in principle and practice, can account for the spectroscopic term formulae with greater accuracy than models based on PE surfaces. Results obtained from the generator coordinate method are cited as confirmation of this conclusion. Claverie and Diner's distinction between “quantum structure” and “classical molecular structure” is discussed; it is the latter that is problematic in molecular quantum theory. The use of molecular structure is optional, and determined by utility, rather than essential in chemical physics; photoelectron spectroscopy is an example where this appreciation has proved fruitful.
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