Journal ArticleDOI
Accurate Electronic Wave Functions for the H 2 Molecule
W. Kolos,Clemens C. J. Roothaan +1 more
About:
This article is published in Reviews of Modern Physics.The article was published on 1960-04-01. It has received 576 citations till now. The article focuses on the topics: Wave function.read more
Citations
More filters
Journal ArticleDOI
Coherent X‐Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule
TL;DR: In this paper, the x-ray form factors for a bonded hydrogen in the hydrogen molecule have been calculated for a spherical approximation to the bonded atom, and the corresponding complex scattering factors have also been calculated.
Journal ArticleDOI
Fixed-node quantum Monte Carlo for molecules
Peter Reynolds,Peter Reynolds,David M. Ceperley,David M. Ceperley,Berni J. Alder,William A. Lester +5 more
TL;DR: In this article, the ground state energies of H2, LiH, Li2, and H2O are calculated by a fixed-node quantum Monte Carlo method, which is presented in detail.
Journal ArticleDOI
Molecular multipole moments
TL;DR: In this paper, a review of available information on molecular quadrupole and higher moments is presented and a theorem is proved which shows that only one independent scalar quantity is required to determine a molecular electric multipole tensor of rank p for molecules with an n-fold axis of symmetry where p < n.
Journal ArticleDOI
Potential Energy Surface for H3
TL;DR: In this article, an analytic semi-empirical expression for the ground-state potential energy surface of the H3 system was developed using the valence-bond formulation with the inclusion of overlap and three center terms.
Related Papers (5)
Potential‐Energy Curves for the X 1Σg+, b3Σu+, and C 1Πu States of the Hydrogen Molecule
W. Kol,L. Wolniewicz +1 more
Accurate Adiabatic Treatment of the Ground State of the Hydrogen Molecule
W. Kol,L. Wolniewicz +1 more