A converged full-dimensional calculation of the vibrational energy levels of (HF)2

William C. Necoechea; Donald G Truhlar

doi:10.1016/0009-2614(94)00505-2

A converged full-dimensional calculation of the vibrational energy levels of (HF)₂

William C. Necoechea, Donald G Truhlar

Chemistry (Twin Cities)

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

23 Scopus citations

Abstract

Converged nine-dimensional vibrational eigenvalue calculations are reported for forty energy levels of (HF)₂ for the case of zero total angular momentum. The effect of HF stretching motions on the van der Waals bound states is assessed by comparing the results to seven-dimensional calculations in which the monomer stretches are frozen. Coupling to the HF monomer stretches increases the tunneling splitting by a factor of 3.7, and it changes some of the other excitation energies by up to 4 cm^-1.

Original language	English (US)
Pages (from-to)	297-304
Number of pages	8
Journal	Chemical Physics Letters
Volume	224
Issue number	3-4
DOIs	https://doi.org/10.1016/0009-2614(94)00505-2
State	Published - Jul 15 1994

Publisher link

10.1016/0009-2614(94)00505-2

Find It

Find It at U of M Libraries

Cite this

@article{77a143a687d94d2b9de80ee58fd0ef35,

title = "A converged full-dimensional calculation of the vibrational energy levels of (HF)2",

abstract = "Converged nine-dimensional vibrational eigenvalue calculations are reported for forty energy levels of (HF)2 for the case of zero total angular momentum. The effect of HF stretching motions on the van der Waals bound states is assessed by comparing the results to seven-dimensional calculations in which the monomer stretches are frozen. Coupling to the HF monomer stretches increases the tunneling splitting by a factor of 3.7, and it changes some of the other excitation energies by up to 4 cm-1.",

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

year = "1994",

month = jul,

day = "15",

doi = "10.1016/0009-2614(94)00505-2",

language = "English (US)",

volume = "224",

pages = "297--304",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "3-4",

}

TY - JOUR

T1 - A converged full-dimensional calculation of the vibrational energy levels of (HF)2

AU - Necoechea, William C.

AU - Truhlar, Donald G

PY - 1994/7/15

Y1 - 1994/7/15

N2 - Converged nine-dimensional vibrational eigenvalue calculations are reported for forty energy levels of (HF)2 for the case of zero total angular momentum. The effect of HF stretching motions on the van der Waals bound states is assessed by comparing the results to seven-dimensional calculations in which the monomer stretches are frozen. Coupling to the HF monomer stretches increases the tunneling splitting by a factor of 3.7, and it changes some of the other excitation energies by up to 4 cm-1.

AB - Converged nine-dimensional vibrational eigenvalue calculations are reported for forty energy levels of (HF)2 for the case of zero total angular momentum. The effect of HF stretching motions on the van der Waals bound states is assessed by comparing the results to seven-dimensional calculations in which the monomer stretches are frozen. Coupling to the HF monomer stretches increases the tunneling splitting by a factor of 3.7, and it changes some of the other excitation energies by up to 4 cm-1.

UR - http://www.scopus.com/inward/record.url?scp=0000433752&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000433752&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(94)00505-2

DO - 10.1016/0009-2614(94)00505-2

M3 - Article

AN - SCOPUS:0000433752

SN - 0009-2614

VL - 224

SP - 297

EP - 304

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

A converged full-dimensional calculation of the vibrational energy levels of (HF)₂

Abstract

Publisher link

Find It

Other files and links

Fingerprint

Cite this