Lf. Chibotaru, ADIABATIC POTENTIAL OF THE SYSTEM OF 2 EQUIVALENT VIBRONIC CENTERS WITH COMMON ATOMS .1. ONE-CENTER-COORDINATE APPROACH, Molecular physics, 81(4), 1994, pp. 873-889
A method for investigating the adiabatic potential of two-centre vibro
nic systems employing one-centre symmetrized nuclear coordinates is pr
oposed. The local nuclear coordinates of different centres are interde
pendent because the centres have common atoms. The coupling equations
for these coordinates are obtained for an arbitrary two-centre system
having reflection symmetry sigma(h). The extrema of the adiabatic pote
ntial are investigated under the additional conditions imposed by thes
e coupling equations. As an example of the above approach the general
expression for the sheets of adiabatic potentials of bioctahedra is ob
tained and the simplest case of a top-shared bioctahedron is investiga
ted.