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- W2017351567 abstract "The problem of the rotational effect in the rovibrational matrix elements Mupsilon Jupsilon 'J'=( Psi upsilon J mod f(r) mod Psi upsilon 'J') is considered. Rayleigh-Schrodinger perturbation theory is used to show that, for any diatomic electronic potential U(r) (even of the RKR type) and for any operator f(r), the rotational factor Gupsilon upsilon '(J,J')=Mupsilon Jupsilon 'J'/Mupsilon 0upsilon '0 is given by Gupsilon upsilon '(J, J')=Gupsilon upsilon '(0)+Gupsilon upsilon '(1)m+Gupsilon upsilon '(2)m2+... with m=(J'(J'+1)-J(J+1))/2. The coefficients Gupsilon upsilon '(0), Gupsilon upsilon '(1) and Gupsilon upsilon '(2) are simply deduced from the integrals ((Yupsilon mod f mod Yupsilon '), in which Y denotes the pure vibrational wavefunction Psi upsilon (0), or a successive perturbative correction Psi upsilon (1), Psi upsilon (2),... Numerical application to the RKR potential of the X 0g+ state of I2 (for the transitions upsilon =0 and Delta upsilon <or=8 with m=-5, -10, -15) and to the Dunham potentials of the ground states of HCl (for the transitions upsilon =0 and Delta upsilon <or=7 with m=-2, -4, -6, -8) and HF molecules (for the transitions upsilon =0 and Delta upsilon <or=5 with m=-2, -4, -6, -8) shows the satisfactory accuracy of the present formulation." @default.
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- W2017351567 date "1994-08-28" @default.
- W2017351567 modified "2023-09-24" @default.
- W2017351567 title "Diatomic rovibrational matrix elements: analytic expression of the rotational factor for any potential" @default.
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- W2017351567 doi "https://doi.org/10.1088/0953-4075/27/16/012" @default.
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