Abstract
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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
