Modified adiabatic approximation: charge asymmetry in HD+ and HD.
The modified adiabatic approximation is discussed, in which the interaction of electrons with nuclei is partitioned between the electronic and nuclear Hamiltonian, in order to simulate the finite nuclear mass effect. The proposed formalism is universal and can be used in calculations for molecules of any size. The effect of electron localization on the deuteron in vibrationally excited states of HD(+) and the permanent dipole moment of HD, typically both explained in terms of nonadiabatic couplings between g and u states, are well reproduced with this method.
Strasburger
Krzysztof
K
Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, 50-370 Wrocław, Poland. strasbur@chkw386.ch.pwr.wroc.pl