Add to ORKGAuthor Institution: IBM, San Jose Research LaboratoryIt is shown how introduction of a scale factor into diatomic-molecule wave functions calculated for a variety of internuclear distances can be done in such a way as to produce the lowest possible potential energy curve achievable from the initial unscaled calculations. It is further shown that following this optimization procedure results in the virial theorem being satisfied for all nuclear configurations. Applications to $H_{2}$ and LiF will be discussed
Two relatively simple non-variational wave functions for two electron diatomic molecules are propose...
$^{\dagger}$Present address: RCA Laboratories, Princeton, N. J.Author Institution: Division of Pure ...
We present the implementation of a variational finite element solver in the HelFEM program for bench...
Author Institution: IBM, San Jose Research LaboratoryIt is shown how introduction of a scale factor ...
The usual virial theorem, relating kinetic and potential energy, is extended to a molecule by the us...
It is shown that the reduced potential energy curve for a diatomic molecule and its cation are nearl...
Author Institution: Department of Chemistry, Carnegle Institute of TechnologyThe wave function for a...
A method for optimizing tried wave functions in quantum Monte Carlo method has been found and used t...
In ab initio calculations of diatomic spectroscopy, discrete points are typically computed along the...
The accuracy of previously proposed potential-energy functions for diatomic molecules has been teste...
Author Institution: NASA, Ames Research CenterThis paper reports the initial results from a new MCSC...
Author Institution: Department of Chemistry, University of California“An IBM Type 701 data processin...
First, exploratory calculations were performed to investigate the presence of non-nuclear maxima (NN...
In discussions of the spectra of diatomic molecules, it is common in many physical chemistry and spe...
Simple analytical wave functions satisfying appropriate boundary conditions are constructed for the ...
Two relatively simple non-variational wave functions for two electron diatomic molecules are propose...
$^{\dagger}$Present address: RCA Laboratories, Princeton, N. J.Author Institution: Division of Pure ...
We present the implementation of a variational finite element solver in the HelFEM program for bench...
Author Institution: IBM, San Jose Research LaboratoryIt is shown how introduction of a scale factor ...
The usual virial theorem, relating kinetic and potential energy, is extended to a molecule by the us...
It is shown that the reduced potential energy curve for a diatomic molecule and its cation are nearl...
Author Institution: Department of Chemistry, Carnegle Institute of TechnologyThe wave function for a...
A method for optimizing tried wave functions in quantum Monte Carlo method has been found and used t...
In ab initio calculations of diatomic spectroscopy, discrete points are typically computed along the...
The accuracy of previously proposed potential-energy functions for diatomic molecules has been teste...
Author Institution: NASA, Ames Research CenterThis paper reports the initial results from a new MCSC...
Author Institution: Department of Chemistry, University of California“An IBM Type 701 data processin...
First, exploratory calculations were performed to investigate the presence of non-nuclear maxima (NN...
In discussions of the spectra of diatomic molecules, it is common in many physical chemistry and spe...
Simple analytical wave functions satisfying appropriate boundary conditions are constructed for the ...
Two relatively simple non-variational wave functions for two electron diatomic molecules are propose...
$^{\dagger}$Present address: RCA Laboratories, Princeton, N. J.Author Institution: Division of Pure ...
We present the implementation of a variational finite element solver in the HelFEM program for bench...