Vapour-liquid frequency shift of the CH stretching vibration of chloroform and intermolecular potentials

Katalin Tóth, G. Jancsó

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Intermolecular potential functions employed in molecular dynamics simulations and Monte Carlo calculations of liquid chloroform were tested with respect to their suitability for describing the experimentally observed vapour-liquid shifts of vibrational frequency and anharmonicity of the CH stretching vibration of chloroform. The model calculations showed that Coulombic interactions play an important role in governing the frequency shift on condensation, hence the correct charge distribution is of fundamental importance.

Original languageEnglish
Pages (from-to)125-128
Number of pages4
JournalVibrational Spectroscopy
Volume5
Issue number1
DOIs
Publication statusPublished - Apr 28 1993

Fingerprint

Chloroform
Stretching
Vapors
Charge distribution
Liquids
Vibrational spectra
Molecular dynamics
Condensation
Computer simulation

Keywords

  • Anharmonicity
  • Chloroform
  • Infrared spectrometry
  • Intermolecular potentials
  • Vapour-liquid frequency shifts

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy

Cite this

Vapour-liquid frequency shift of the CH stretching vibration of chloroform and intermolecular potentials. / Tóth, Katalin; Jancsó, G.

In: Vibrational Spectroscopy, Vol. 5, No. 1, 28.04.1993, p. 125-128.

Research output: Contribution to journalArticle

@article{d972a26561154295a870072b1b92f39e,
title = "Vapour-liquid frequency shift of the CH stretching vibration of chloroform and intermolecular potentials",
abstract = "Intermolecular potential functions employed in molecular dynamics simulations and Monte Carlo calculations of liquid chloroform were tested with respect to their suitability for describing the experimentally observed vapour-liquid shifts of vibrational frequency and anharmonicity of the CH stretching vibration of chloroform. The model calculations showed that Coulombic interactions play an important role in governing the frequency shift on condensation, hence the correct charge distribution is of fundamental importance.",
keywords = "Anharmonicity, Chloroform, Infrared spectrometry, Intermolecular potentials, Vapour-liquid frequency shifts",
author = "Katalin T{\'o}th and G. Jancs{\'o}",
year = "1993",
month = "4",
day = "28",
doi = "10.1016/0924-2031(93)87062-X",
language = "English",
volume = "5",
pages = "125--128",
journal = "Vibrational Spectroscopy",
issn = "0924-2031",
publisher = "Elsevier",
number = "1",

}

TY - JOUR

T1 - Vapour-liquid frequency shift of the CH stretching vibration of chloroform and intermolecular potentials

AU - Tóth, Katalin

AU - Jancsó, G.

PY - 1993/4/28

Y1 - 1993/4/28

N2 - Intermolecular potential functions employed in molecular dynamics simulations and Monte Carlo calculations of liquid chloroform were tested with respect to their suitability for describing the experimentally observed vapour-liquid shifts of vibrational frequency and anharmonicity of the CH stretching vibration of chloroform. The model calculations showed that Coulombic interactions play an important role in governing the frequency shift on condensation, hence the correct charge distribution is of fundamental importance.

AB - Intermolecular potential functions employed in molecular dynamics simulations and Monte Carlo calculations of liquid chloroform were tested with respect to their suitability for describing the experimentally observed vapour-liquid shifts of vibrational frequency and anharmonicity of the CH stretching vibration of chloroform. The model calculations showed that Coulombic interactions play an important role in governing the frequency shift on condensation, hence the correct charge distribution is of fundamental importance.

KW - Anharmonicity

KW - Chloroform

KW - Infrared spectrometry

KW - Intermolecular potentials

KW - Vapour-liquid frequency shifts

UR - http://www.scopus.com/inward/record.url?scp=43949171273&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=43949171273&partnerID=8YFLogxK

U2 - 10.1016/0924-2031(93)87062-X

DO - 10.1016/0924-2031(93)87062-X

M3 - Article

AN - SCOPUS:43949171273

VL - 5

SP - 125

EP - 128

JO - Vibrational Spectroscopy

JF - Vibrational Spectroscopy

SN - 0924-2031

IS - 1

ER -