APPROXIMATE MOLECULAR ORBITALS: IV. THE 3dδg AND 4fδu STATES OF H2+
- 1 August 1967
- journal article
- Published by Canadian Science Publishing in Canadian Journal of Physics
- Vol. 45 (8) , 2533-2542
- https://doi.org/10.1139/p67-206
Abstract
Properties of the lowest even and odd δ states of the hydrogen molecule–ion have been calculated using approximate wave functions. These were derived using a combination of Rayleigh–Schrödinger perturbation theory and variational methods, which have been applied previously to calculate the corresponding wave functions of the lowest σ and π states. Our total molecular energies are in excellent agreement with the recent exact calculations of Hunter and Pritchard (1967). A simple criterion is suggested for judging the accuracy of the approximate orbitals, which indicates that all the molecular properties calculated will be accurate over a wide range of internuclear separations.Keywords
This publication has 2 references indexed in Scilit:
- Born—Oppenheimer Separation for Three-Particle Systems. II. Two-Center WavefunctionsThe Journal of Chemical Physics, 1967
- Wave functions of the hydrogen molecular ionPhilosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences, 1953