Convergence of variational calculations of the ground-state energy of HF dimer

Yuri Volobuev; William C. Necoechea; Donald G. Truhlar

doi:10.1016/S0009-2614(00)01041-1

Convergence of variational calculations of the ground-state energy of HF dimer

Yuri Volobuev, William C. Necoechea, Donald G. Truhlar

Chemistry (Twin Cities)

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

9 Scopus citations

Abstract

We report large-scale quantum mechanical calculations for the ground-state energy E₀ of the HF dimer on the SQSBDE potential energy surface of Quack and Suhm to compare with the recent calculations of Mladenovic and Lewerenz, who recently reported significantly lower energies than all previously published results. We confirm their results within 0.01cm^-1 with bases of 21824-29541 functions built on asymptotic HF monomer vibrational eigenfunctions.

Original language	English (US)
Pages (from-to)	471-474
Number of pages	4
Journal	Chemical Physics Letters
Volume	330
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(00)01041-1
State	Published - Nov 10 2000

Bibliographical note

Funding Information:
This work was supported in part by the National Science Foundation.

Publisher link

10.1016/S0009-2614(00)01041-1

Find It

Find It at U of M Libraries

Cite this

@article{e3976871dbc84502a79cc8508312e612,

title = "Convergence of variational calculations of the ground-state energy of HF dimer",

abstract = "We report large-scale quantum mechanical calculations for the ground-state energy E0 of the HF dimer on the SQSBDE potential energy surface of Quack and Suhm to compare with the recent calculations of Mladenovic and Lewerenz, who recently reported significantly lower energies than all previously published results. We confirm their results within 0.01cm-1 with bases of 21824-29541 functions built on asymptotic HF monomer vibrational eigenfunctions.",

author = "Yuri Volobuev and Necoechea, {William C.} and Truhlar, {Donald G.}",

note = "Funding Information: This work was supported in part by the National Science Foundation.",

year = "2000",

month = nov,

day = "10",

doi = "10.1016/S0009-2614(00)01041-1",

language = "English (US)",

volume = "330",

pages = "471--474",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "3-4",

}

TY - JOUR

T1 - Convergence of variational calculations of the ground-state energy of HF dimer

AU - Volobuev, Yuri

AU - Necoechea, William C.

AU - Truhlar, Donald G.

N1 - Funding Information: This work was supported in part by the National Science Foundation.

PY - 2000/11/10

Y1 - 2000/11/10

N2 - We report large-scale quantum mechanical calculations for the ground-state energy E0 of the HF dimer on the SQSBDE potential energy surface of Quack and Suhm to compare with the recent calculations of Mladenovic and Lewerenz, who recently reported significantly lower energies than all previously published results. We confirm their results within 0.01cm-1 with bases of 21824-29541 functions built on asymptotic HF monomer vibrational eigenfunctions.

AB - We report large-scale quantum mechanical calculations for the ground-state energy E0 of the HF dimer on the SQSBDE potential energy surface of Quack and Suhm to compare with the recent calculations of Mladenovic and Lewerenz, who recently reported significantly lower energies than all previously published results. We confirm their results within 0.01cm-1 with bases of 21824-29541 functions built on asymptotic HF monomer vibrational eigenfunctions.

UR - http://www.scopus.com/inward/record.url?scp=0006945140&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0006945140&partnerID=8YFLogxK

U2 - 10.1016/S0009-2614(00)01041-1

DO - 10.1016/S0009-2614(00)01041-1

M3 - Article

AN - SCOPUS:0006945140

SN - 0009-2614

VL - 330

SP - 471

EP - 474

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

Convergence of variational calculations of the ground-state energy of HF dimer

Abstract

Bibliographical note

Publisher link

Find It

Other files and links

Fingerprint

Cite this