A Non-Born–Oppenheimer Effective Hamiltonian for the Analysis of Vibrational–Rotational and Rotational Spectra of Diatomic Molecules

2004 ◽  
Vol 77 (12) ◽  
pp. 2189-2191 ◽  
Author(s):  
Hiromichi Uehara
Keyword(s):  
Diatomic Molecules ◽  
Effective Hamiltonian ◽  
Rotational Spectra

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.

Caging effects in the low‐temperature rotational spectra of endohedral diatomic molecules at C60 fullerene

1996 ◽  
Vol 104 (15) ◽  
pp. 5754-5760 ◽  
Author(s):  
J. Hernández‐Rojas ◽  
J. Bretón ◽  
J. M. Gomez Llorente
Keyword(s):  
Low Temperature ◽  
Diatomic Molecules ◽  
C60 Fullerene ◽  
Rotational Spectra

scholarly journals QUANTUM ALGEBRAIC SYMMETRIES IN NUCLEAR AND MOLECULAR PHYSICS

2020 ◽  
Vol 2 ◽  
pp. 168
Author(s):  
Dennis Bonatsos ◽  
E. N. Argyres ◽  
S. B. Drenska ◽  
P. P. Raychev ◽  
R. P. Roussev ◽  
...  
Keyword(s):  
Diatomic Molecules ◽  
Quantum Algebra ◽  
Moment Of Inertia ◽  
Molecular Spectra ◽  
Molecular Physics ◽  
Rotational Spectra ◽  
Inertia Parameter ◽  
Energy Formula ◽  
The Moment ◽  
Variable Moment

The first realizations of quanttun algebraic symmetries in nuclear and molecular spectra are presented. Rotational spectra of even-even nuclei are described by the quantum algebra SUq(2). The two parameter formula given by the algebra is equivalent to an expan- sion in terms of powers of j(j + 1), similar to the expansion given by the Variable Moment of Inertia (VMI) model. The moment of inertia parameter in the two models, as well as the small parameter of the expansion, are found to have very similar numerical values. The same formalism is found to give very good results for superdeformed nuclear bands, which are closer to the classical SU(2) limit, as well as for rotational bands of diatomic molecules, in which a partial summation of the Dunham expansion for rotation-vibration spectra is achieved. Vibrational spectra of diatomic molecules can be described by the q-deformed anhannonic oscillator, having the symmetry Uq(2)>Oq(2). An alternative de- scription is obtained in terms of the quantum algebra SUq(1,1). In both cases the energy  formula obtained is equivalent to an expansion in terms of powers of (v+½) , where ν is the vibrational quantum number, while in the classical ST(1,1) case only the first two powers appear. In all cases the improved description of the empirical data is obtained with q being a phase (and not a real number). Further applications of quantum algebraic symmetries in nuclei and molecules are discussed.

An effective Hamiltonian for diatomic molecules

1979 ◽  
Vol 74 (2) ◽  
pp. 294-318 ◽  
Author(s):  
J.M Brown ◽  
E.A Colbourn ◽  
J.K.G Watson ◽  
F.D Wayne
Keyword(s):  
Diatomic Molecules ◽  
Effective Hamiltonian
Sign in / Sign up

Export Citation Format

Share Document