Adiabatic Potentials of the Lowest in 1Πg and 1,3Δg States of the Hydrogen Molecule

✍ Scribed by L. Wolniewicz

• Publisher: Elsevier Science
• Year: 1995
• Tongue: English
• Weight: 604 KB
• Volume: 169
• Category: Article
• ISSN: 0022-2852
• DOI: 10.1006/jmsp.1995.1027

✦ Synopsis

L. WOLNIEWICZ
Institule of Physics, Nicholas Copernicus University, 87-100 Torun, Poland ({ }^{1}); and Laboratory for Physical Chemistry ETH-Zentrum, CH-8092 Zurich. Switzerland

The Born-Oppenheimer energies and adiabatic corrections have been computed for the (I) and (R^{\prime} \Pi_{g}, J) and (S^{1} \Delta_{g}), and (j) and (s^{3} \Delta_{\varepsilon}) electronic states. For the (R) state these are the first accurate (a b) initio results. For the remaining states the energies are the lowest ever obtained, except for the (J^{\prime} \Delta) state, where our energies are higher. It is argued that the present results are the correct ones. Theoretical term values of the lowest singlet states are compared with experiment. and the remaining convergence errors in the Born-Oppenheimer potentials near equilibrium are estimated to be below (0.5 \mathrm{~cm}^{-1}) for the (I) and (R) states and about (2-4 \mathrm{~cm}^{-1}) for the (J) and (S) states. 1995 Academic Press. Inc.