The general harmonic force field of methyl chloride

G. M. Black, Mark McGregor Law

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

The complete general harmonic force field of methyl chloride has been recalculated using the most recent literature frequency, Coriolis zeta, and centrifugal distortion data for (CH3Cl)-C-12-Cl-35, (CH3Cl)-C-13-Cl-35, (CD3Cl)-C-12-Cl-35, (CHD2Cl)-C-12-Cl-35, (CH2DCl)-C-12-Cl-35, (CH3Cl)-C-12-Cl-37, (CD3Cl)-C-12-Cl-37, (CHD2Cl)-C-12-Cl-37, (CH2DCl)-C-12-Cl-37, and (CH3Cl)-C-13-Cl-37. The anharmonic corrections applied to the observed frequency data are considered to be more realistic than those used hitherto. There is excellent agreement between the fitted force constants and literature high-quality ab initio force fields. The results of the least-squares refinement of the full-harmonic force field is compared with least squares refinement of only the scale factors for an SCF calculated force field since the latter approach may be useful for larger molecules where more sophisticated calculations are impractical. The results of a refinement of only the scale factors for an MP4 calculated force field are also reported, (C) 2001 Academic Press.

Original languageEnglish
Pages (from-to)280-285
Number of pages5
JournalJournal of Molecular Spectroscopy
Volume205
DOIs
Publication statusPublished - 2001

Keywords

  • VIBRATION-ROTATION BANDS
  • FERMI RESONANCE INTERACTIONS
  • NORMAL-MODE
  • LASER-STARK
  • LOCAL MODE
  • C-H
  • ANHARMONICITY
  • CONSTANTS
  • BROMIDE
  • HALIDES

Cite this

The general harmonic force field of methyl chloride. / Black, G. M.; Law, Mark McGregor.

In: Journal of Molecular Spectroscopy, Vol. 205, 2001, p. 280-285.

Research output: Contribution to journalArticle

@article{a57715e21baa45228ddff869f3d22c93,
title = "The general harmonic force field of methyl chloride",
abstract = "The complete general harmonic force field of methyl chloride has been recalculated using the most recent literature frequency, Coriolis zeta, and centrifugal distortion data for (CH3Cl)-C-12-Cl-35, (CH3Cl)-C-13-Cl-35, (CD3Cl)-C-12-Cl-35, (CHD2Cl)-C-12-Cl-35, (CH2DCl)-C-12-Cl-35, (CH3Cl)-C-12-Cl-37, (CD3Cl)-C-12-Cl-37, (CHD2Cl)-C-12-Cl-37, (CH2DCl)-C-12-Cl-37, and (CH3Cl)-C-13-Cl-37. The anharmonic corrections applied to the observed frequency data are considered to be more realistic than those used hitherto. There is excellent agreement between the fitted force constants and literature high-quality ab initio force fields. The results of the least-squares refinement of the full-harmonic force field is compared with least squares refinement of only the scale factors for an SCF calculated force field since the latter approach may be useful for larger molecules where more sophisticated calculations are impractical. The results of a refinement of only the scale factors for an MP4 calculated force field are also reported, (C) 2001 Academic Press.",
keywords = "VIBRATION-ROTATION BANDS, FERMI RESONANCE INTERACTIONS, NORMAL-MODE, LASER-STARK, LOCAL MODE, C-H, ANHARMONICITY, CONSTANTS, BROMIDE, HALIDES",
author = "Black, {G. M.} and Law, {Mark McGregor}",
year = "2001",
doi = "10.1006/jmsp.2000.8275",
language = "English",
volume = "205",
pages = "280--285",
journal = "Journal of Molecular Spectroscopy",
issn = "0022-2852",
publisher = "Academic Press Inc.",

}

TY - JOUR

T1 - The general harmonic force field of methyl chloride

AU - Black, G. M.

AU - Law, Mark McGregor

PY - 2001

Y1 - 2001

N2 - The complete general harmonic force field of methyl chloride has been recalculated using the most recent literature frequency, Coriolis zeta, and centrifugal distortion data for (CH3Cl)-C-12-Cl-35, (CH3Cl)-C-13-Cl-35, (CD3Cl)-C-12-Cl-35, (CHD2Cl)-C-12-Cl-35, (CH2DCl)-C-12-Cl-35, (CH3Cl)-C-12-Cl-37, (CD3Cl)-C-12-Cl-37, (CHD2Cl)-C-12-Cl-37, (CH2DCl)-C-12-Cl-37, and (CH3Cl)-C-13-Cl-37. The anharmonic corrections applied to the observed frequency data are considered to be more realistic than those used hitherto. There is excellent agreement between the fitted force constants and literature high-quality ab initio force fields. The results of the least-squares refinement of the full-harmonic force field is compared with least squares refinement of only the scale factors for an SCF calculated force field since the latter approach may be useful for larger molecules where more sophisticated calculations are impractical. The results of a refinement of only the scale factors for an MP4 calculated force field are also reported, (C) 2001 Academic Press.

AB - The complete general harmonic force field of methyl chloride has been recalculated using the most recent literature frequency, Coriolis zeta, and centrifugal distortion data for (CH3Cl)-C-12-Cl-35, (CH3Cl)-C-13-Cl-35, (CD3Cl)-C-12-Cl-35, (CHD2Cl)-C-12-Cl-35, (CH2DCl)-C-12-Cl-35, (CH3Cl)-C-12-Cl-37, (CD3Cl)-C-12-Cl-37, (CHD2Cl)-C-12-Cl-37, (CH2DCl)-C-12-Cl-37, and (CH3Cl)-C-13-Cl-37. The anharmonic corrections applied to the observed frequency data are considered to be more realistic than those used hitherto. There is excellent agreement between the fitted force constants and literature high-quality ab initio force fields. The results of the least-squares refinement of the full-harmonic force field is compared with least squares refinement of only the scale factors for an SCF calculated force field since the latter approach may be useful for larger molecules where more sophisticated calculations are impractical. The results of a refinement of only the scale factors for an MP4 calculated force field are also reported, (C) 2001 Academic Press.

KW - VIBRATION-ROTATION BANDS

KW - FERMI RESONANCE INTERACTIONS

KW - NORMAL-MODE

KW - LASER-STARK

KW - LOCAL MODE

KW - C-H

KW - ANHARMONICITY

KW - CONSTANTS

KW - BROMIDE

KW - HALIDES

U2 - 10.1006/jmsp.2000.8275

DO - 10.1006/jmsp.2000.8275

M3 - Article

VL - 205

SP - 280

EP - 285

JO - Journal of Molecular Spectroscopy

JF - Journal of Molecular Spectroscopy

SN - 0022-2852

ER -