Force field variations along the torsional coordinates of CH3OH and CH3CHO

Titus V. Albu; Donald G. Truhlar

doi:10.1016/S0022-2852(03)00034-1

Force field variations along the torsional coordinates of CH₃OH and CH₃CHO

Titus V. Albu, Donald G. Truhlar

Chemistry (Twin Cities)

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

4 Scopus citations

Abstract

We examine the question of reduced Hamiltonians for the torsion-rotation problem and in particular the question of the continuity of frequencies obtained by projecting out a large-amplitude torsional coordinate. We find that suitable results for torsion-rotation analysis can be obtained using either a rectilinear or a curvilinear formalism.

Original language	English (US)
Pages (from-to)	129-131
Number of pages	3
Journal	Journal of molecular spectroscopy
Volume	219
Issue number	1
DOIs	https://doi.org/10.1016/S0022-2852(03)00034-1
State	Published - May 2003

Bibliographical note

Funding Information:
The authors are grateful to Jon Hougen and Li-Hong Xu for helpful comments on the manuscript. This work was supported in part by the US Department of Energy, Office of Basic Energy Sciences.

Keywords

Acetaldehyde
Frequency analysis with a projected Hessian
GAUSSRATE
Methanol
Reaction coordinate
Torsions
Vibrations

Publisher link

10.1016/S0022-2852(03)00034-1

Find It

Find It at U of M Libraries

Cite this

@article{21083f57252f40fe89aaf0162f671474,

title = "Force field variations along the torsional coordinates of CH3OH and CH3CHO",

abstract = "We examine the question of reduced Hamiltonians for the torsion-rotation problem and in particular the question of the continuity of frequencies obtained by projecting out a large-amplitude torsional coordinate. We find that suitable results for torsion-rotation analysis can be obtained using either a rectilinear or a curvilinear formalism.",

keywords = "Acetaldehyde, Frequency analysis with a projected Hessian, GAUSSRATE, Methanol, Reaction coordinate, Torsions, Vibrations",

author = "Albu, {Titus V.} and Truhlar, {Donald G.}",

note = "Funding Information: The authors are grateful to Jon Hougen and Li-Hong Xu for helpful comments on the manuscript. This work was supported in part by the US Department of Energy, Office of Basic Energy Sciences.",

year = "2003",

month = may,

doi = "10.1016/S0022-2852(03)00034-1",

language = "English (US)",

volume = "219",

pages = "129--131",

journal = "Journal of molecular spectroscopy",

issn = "0022-2852",

publisher = "Academic Press Inc.",

number = "1",

}

TY - JOUR

T1 - Force field variations along the torsional coordinates of CH3OH and CH3CHO

AU - Albu, Titus V.

AU - Truhlar, Donald G.

N1 - Funding Information: The authors are grateful to Jon Hougen and Li-Hong Xu for helpful comments on the manuscript. This work was supported in part by the US Department of Energy, Office of Basic Energy Sciences.

PY - 2003/5

Y1 - 2003/5

N2 - We examine the question of reduced Hamiltonians for the torsion-rotation problem and in particular the question of the continuity of frequencies obtained by projecting out a large-amplitude torsional coordinate. We find that suitable results for torsion-rotation analysis can be obtained using either a rectilinear or a curvilinear formalism.

AB - We examine the question of reduced Hamiltonians for the torsion-rotation problem and in particular the question of the continuity of frequencies obtained by projecting out a large-amplitude torsional coordinate. We find that suitable results for torsion-rotation analysis can be obtained using either a rectilinear or a curvilinear formalism.

KW - Acetaldehyde

KW - Frequency analysis with a projected Hessian

KW - GAUSSRATE

KW - Methanol

KW - Reaction coordinate

KW - Torsions

KW - Vibrations

UR - http://www.scopus.com/inward/record.url?scp=0037983827&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037983827&partnerID=8YFLogxK

U2 - 10.1016/S0022-2852(03)00034-1

DO - 10.1016/S0022-2852(03)00034-1

M3 - Article

AN - SCOPUS:0037983827

SN - 0022-2852

VL - 219

SP - 129

EP - 131

JO - Journal of molecular spectroscopy

JF - Journal of molecular spectroscopy

IS - 1

ER -