The MC SCF procedure is utilized to determine the potential energy curves of the first two states of He; and to determine the spectroscopic constants of the ground state. The resulting spectroscopic constants are in significantly better agreement with experiment than are the predictions of prior the
Revised theoretical energy for the a 3Σg+ state of H2
✍ Scribed by W. Kołos
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 275 KB
- Volume
- 31
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The Born-Oppenheimer energy of Hz in the a 3Zz state has been improved. The new result, with cstimatcd val-?ICS of the relativistic and nonsdiabatjc corrections, azd wi'th :hc previously computed ndinbztic corrections yields To = 95077.3 cm ml in n good agreement with the rcccnt cxpcrimental value To = 95076.4 r 0.5 cm-' of hlikr and Frcund.
📜 SIMILAR VOLUMES
DLgonal corrections for nuclear motion have been cAculsted for the equihbrium intemuclex sepamtion in the a3\,z state of the hydrogen molecule\_ Their new value is by 3.133 cm-' smaller than the previous less accurate result. If this CLrection is applied to the theoretical value of the dissochtion e
Ab initio ~.kulations are performed 10 obtiin potenti energy curves for the X lx', state of Liz and Na\_. and the >; 2~; and A 'C; Ufcs of their anions The A 'Xi 31; curves are fwund IO mtersect the X 'z~>!z curves at lo\\ ener~res and are expected to phy ;! mtljor role in the e-+ hlz -hl-+ 11 proce
We calculate the vibrational encrw levels for all three possible isotopic species of the 2 'x: state of Liz and from them deduce a set of Dunham constants. Since the 2 t$ state has substantial ionic character, itsshapc isusual and so is the spacing of its vibrational levels. WC find for 'Liz, Ylo =