ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Surfaces are fitted to the Born–Oppenheimer potential energy, electronic relativistic correction and adiabatic correction data calculated ab initio by Cencek et al. [J. Chem. Phys. 108, 2831 (1998)]. These surfaces are used in calculations of the rotation–vibration energy levels of H3+, H2D+, D2H+, and D3+. Nonadiabatic corrections to the Born–Oppenheimer approximation are introduced following models developed for diatomics which involve the use of isotopomer independent scaled vibrational reduced masses. It is shown that for triatomics this approach leads to an extra term in the nuclear motion Hamiltonian. Our final calculations reproduce the known spectroscopic data for H3+ and its isotopomers to within a few hundredths of a cm−1. © 1999 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.478404
