Improved semiclassical calculation of energy expectation values for diatomic molecules

1982 ◽  
Vol 87 (4) ◽  
pp. 369-372
Author(s):  
P.A. Vicharelli ◽  
C.B. Collins
Keyword(s):  
Diatomic Molecules ◽  
Expectation Values ◽  
Energy Expectation

RKR-type inversion of the diatomic energy shifts due to breakdown of the Born–Oppenheimer approximation

2004 ◽  
Vol 82 (6) ◽  
pp. 820-825 ◽  
Author(s):  
James KG Watson
Keyword(s):  
Diatomic Molecule ◽  
Internuclear Distance ◽  
Diatomic Molecules ◽  
Isotope Effects ◽  
Electron Mass ◽  
Effective Hamiltonian ◽  
Expectation Values ◽  
Oppenheimer Approximation ◽  
Vibration Rotation

The principal effects of the breakdown of the Born–Oppenheimer approximation on the vibration–rotation energies of a diatomic molecule can be represented by the expectation values of terms to order (me/Mi) in the effective Hamiltonian, where me is the electron mass and Mi is the mass of atom i. This paper examines the possibility of inverting these expectation values to obtain the correction functions as functions of the internuclear distance r, using a generalization of the semiclassical Rydberg–Klein–Rees method. It is shown that the correction functions are not completely determinable from the inversion, and the form of the determinable combinations is obtained.Key words: diatomic molecules, vibration–rotation energies, isotope effects, Born–Oppenheimer breakdown, Rydberg–Klein–Rees method.

scholarly journals An economic prediction of the finer resolution level wavelet coefficients in electronic structure calculations

2015 ◽  
Vol 17 (47) ◽  
pp. 31558-31565 ◽  
Author(s):  
Szilvia Nagy ◽  
János Pipek
Keyword(s):  
Electronic Structure ◽  
Prediction Method ◽  
Electronic Structure Calculations ◽  
Wave Functions ◽  
Wavelet Coefficients ◽  
Expectation Values ◽  
Resolution Level ◽  
Energy Expectation ◽  
Fine Resolution ◽  
Structure Calculations

A highly economic prediction method for fine resolution wavelet coefficients of wave functions and energy expectation values is presented.

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