Monte carlo calculation of interaction energies for van der waals complexes

Gregory J. Tawa; Paula Whitlock; Kevin Schmidt; Jules W. Moskowitz

doi:10.1080/00268979200102561

Monte carlo calculation of interaction energies for van der waals complexes

Gregory J. Tawa, Paula Whitlock, Kevin Schmidt, Jules W. Moskowitz

Physics

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

The electronic structure Schrödinger equation is solved approximately to obtain the interaction energies for the van der Waals complexes of spin-polarized H₂ and H₃ and the closed shell systems of He₂ and He₃. Both two- and three-body components of the interaction energies are reported. The interaction energies are obtained through variational and Green’s function Monte Carlo calculations using optimized wavefunctions that properly correlate the electrons.

Original language	English (US)
Pages (from-to)	477-489
Number of pages	13
Journal	Molecular Physics
Volume	77
Issue number	3
DOIs	https://doi.org/10.1080/00268979200102561
State	Published - Oct 20 1992

ASJC Scopus subject areas

Biophysics
Molecular Biology
Condensed Matter Physics
Physical and Theoretical Chemistry

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@article{53cc00b3e2554f1fa67e72568d4c8e79,

title = "Monte carlo calculation of interaction energies for van der waals complexes",

abstract = "The electronic structure Schr{\"o}dinger equation is solved approximately to obtain the interaction energies for the van der Waals complexes of spin-polarized H2 and H3 and the closed shell systems of He2 and He3. Both two- and three-body components of the interaction energies are reported. The interaction energies are obtained through variational and Green{\textquoteright}s function Monte Carlo calculations using optimized wavefunctions that properly correlate the electrons.",

author = "Tawa, {Gregory J.} and Paula Whitlock and Kevin Schmidt and Moskowitz, {Jules W.}",

note = "Funding Information: This work was supported by the applied mathematical subprogram of the office of energy and research, US Department of Energy, under contract DE-AC02-76ER03077. Two of us (J.W.M. and K.E.S.) were also supported by the National Science Foundation through grant CHE-9015337.",

year = "1992",

month = oct,

day = "20",

doi = "10.1080/00268979200102561",

language = "English (US)",

volume = "77",

pages = "477--489",

journal = "Molecular Physics",

issn = "0026-8976",

publisher = "Taylor and Francis Ltd.",

number = "3",

}

TY - JOUR

T1 - Monte carlo calculation of interaction energies for van der waals complexes

AU - Tawa, Gregory J.

AU - Whitlock, Paula

AU - Schmidt, Kevin

AU - Moskowitz, Jules W.

N1 - Funding Information: This work was supported by the applied mathematical subprogram of the office of energy and research, US Department of Energy, under contract DE-AC02-76ER03077. Two of us (J.W.M. and K.E.S.) were also supported by the National Science Foundation through grant CHE-9015337.

PY - 1992/10/20

Y1 - 1992/10/20

N2 - The electronic structure Schrödinger equation is solved approximately to obtain the interaction energies for the van der Waals complexes of spin-polarized H2 and H3 and the closed shell systems of He2 and He3. Both two- and three-body components of the interaction energies are reported. The interaction energies are obtained through variational and Green’s function Monte Carlo calculations using optimized wavefunctions that properly correlate the electrons.

AB - The electronic structure Schrödinger equation is solved approximately to obtain the interaction energies for the van der Waals complexes of spin-polarized H2 and H3 and the closed shell systems of He2 and He3. Both two- and three-body components of the interaction energies are reported. The interaction energies are obtained through variational and Green’s function Monte Carlo calculations using optimized wavefunctions that properly correlate the electrons.

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U2 - 10.1080/00268979200102561

DO - 10.1080/00268979200102561

M3 - Article

AN - SCOPUS:36749099218

SN - 0026-8976

VL - 77

SP - 477

EP - 489

JO - Molecular Physics

JF - Molecular Physics

IS - 3

ER -

Monte carlo calculation of interaction energies for van der waals complexes

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