Chemical Physics Letters, Vol.317, No.3-5, 464-471, 2000
Potential energy surfaces for the collinear H-3(+) system
Approximate potential energy surfaces for the two lowest singlet states of collinear H-3(+) are computed using the diatomics-in-molecules (DIM) approach. permanent dipole moments for these states and transition dipole moments between them are computed analytically in this approximation. These potential surfaces and dipole functions are essential for a realistic description of the interaction between the H-3(+) and a strong external optical field. The computed results show the correct asymptotic behavior as the inter-nuclear distances in H-3(+) become large and are in good agreement with an accurate ab initio calculation but are not currently available as a complete package, either in the literature or from existing sb initio quantum-chemistry softwares.