TY - JOUR
T1 - A relation between the rotational g-factor and the electric dipole moment of a diatomic molecule
AU - Sauer, Stephan P. A.
PY - 1998
Y1 - 1998
N2 - The relation between the rotational g-factor and the electric dipole moment of a diatomic molecule is investigated. An explicit expression for the irreducible nonadiabatic contribution in terms of excited electronic states is derived. The importance of this expression for the analysis of vibration-rotational spectra of diatomic molecules is discussed and explicit expressions are presented for the first two fitting parameters in an expansion of the nonadiabatic rotational term in an effective vibration-rotational Hamiltonian. Results of ab initio self-consistent field, multiconfigurational self-consistent field and second-order polarization propagator approximation calculations of nonadiabatic contributions to rotational g-factors of hydrides and fluorides of Li, B, Al, Ga and monoxides of C, Si and Ge are presented. Problems connected with usage of finite basis sets of one-electron functions in these calculations are discussed.
AB - The relation between the rotational g-factor and the electric dipole moment of a diatomic molecule is investigated. An explicit expression for the irreducible nonadiabatic contribution in terms of excited electronic states is derived. The importance of this expression for the analysis of vibration-rotational spectra of diatomic molecules is discussed and explicit expressions are presented for the first two fitting parameters in an expansion of the nonadiabatic rotational term in an effective vibration-rotational Hamiltonian. Results of ab initio self-consistent field, multiconfigurational self-consistent field and second-order polarization propagator approximation calculations of nonadiabatic contributions to rotational g-factors of hydrides and fluorides of Li, B, Al, Ga and monoxides of C, Si and Ge are presented. Problems connected with usage of finite basis sets of one-electron functions in these calculations are discussed.
U2 - 10.1016/S0009-2614(98)01157-9
DO - 10.1016/S0009-2614(98)01157-9
M3 - Journal article
SN - 0009-2614
VL - 297
SP - 475
EP - 483
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -