ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
First-order wave functions and binding energies of the 1sσg and 2pσu states of H2+ are calculated by simple methods for internuclear separations between 0.2 and 10a0. An exact perturbation treatment of the lsσg state with a zeroth-order function of the form N exp (-sRλ/2) exp (sR μ2) yields only fair results. An alternative method starts with zeroth-order functions of the form N exp (-sRλ/2)[exp (-sRμ/2) ± exp (sRμ/2)] for the 1sσg and 2pσu states, respectively. An approximate first-order trial function is set up and the energies are determined variationally. For both states the results are comparable to those obtained by exact perturbation treatments of the same order.
Additional Material:
4 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560060414