ANISOTROPIC MOLECULAR POLARIZABILITIES, DIPOLE-MOMENTS, AND QUADRUPOLE-MOMENTS OF (CH2)2X, (CH3)2X, AND C4H4X (X = O, S, SE) - COMPARISON OF EXPERIMENTAL RESULTS AND ABINITIO CALCULATIONS

MH COONAN, IE CRAVEN, MR HESLING, GLD RITCHIE, Mark Spackman

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Abstract

Measurements of the temperature dependence of the Cotton-Mouton effects, together with the Rayleigh depolarization ratios and mean polarizabilities, of species in the series (CH2)2X, (CH3)2X, and C4H4X (X = O, S) are reported and analyzed to yield optical-frequency (632.8 nm) principal polarizabilities of the relevant molecules. In addition, the previously developed 6(31G (+sd+sp) basis set is used to obtain SCF and MP2-level mean and anisotropic polarizabilities and also dipole and quadrupole moments for all nine molecules in the series (CH2)2X, (CH3)2X, and C4H4X (X = O, S, Se). The results elucidate the electronic charge distributions in these molecules.

Original languageEnglish
Pages (from-to)7301-7307
Number of pages7
JournalJournal of Physical Chemistry
Volume96
Issue number18
DOIs
Publication statusPublished - 3 Sep 1992
Externally publishedYes

Cite this

@article{002cd02f17b34ede962d702d8395ab2a,
title = "ANISOTROPIC MOLECULAR POLARIZABILITIES, DIPOLE-MOMENTS, AND QUADRUPOLE-MOMENTS OF (CH2)2X, (CH3)2X, AND C4H4X (X = O, S, SE) - COMPARISON OF EXPERIMENTAL RESULTS AND ABINITIO CALCULATIONS",
abstract = "Measurements of the temperature dependence of the Cotton-Mouton effects, together with the Rayleigh depolarization ratios and mean polarizabilities, of species in the series (CH2)2X, (CH3)2X, and C4H4X (X = O, S) are reported and analyzed to yield optical-frequency (632.8 nm) principal polarizabilities of the relevant molecules. In addition, the previously developed 6(31G (+sd+sp) basis set is used to obtain SCF and MP2-level mean and anisotropic polarizabilities and also dipole and quadrupole moments for all nine molecules in the series (CH2)2X, (CH3)2X, and C4H4X (X = O, S, Se). The results elucidate the electronic charge distributions in these molecules.",
keywords = "ORBITAL METHODS, SULFUR-DIOXIDE, CONFIGURATION-INTERACTION, FREQUENCY-DEPENDENCE, DEPOLARIZATION RATIO, MAGNETIC-ANISOTROPY, CHARGE-DISTRIBUTION, PERTURBATION-THEORY, ETHYLENE-OXIDE, CYCLOHEXANE",
author = "MH COONAN and IE CRAVEN and MR HESLING and GLD RITCHIE and Mark Spackman",
year = "1992",
month = "9",
day = "3",
doi = "10.1021/j100197a030",
language = "English",
volume = "96",
pages = "7301--7307",
journal = "Journal of Physical Chemistry",
issn = "0022-3654",
publisher = "American Chemical Society",
number = "18",

}

TY - JOUR

T1 - ANISOTROPIC MOLECULAR POLARIZABILITIES, DIPOLE-MOMENTS, AND QUADRUPOLE-MOMENTS OF (CH2)2X, (CH3)2X, AND C4H4X (X = O, S, SE) - COMPARISON OF EXPERIMENTAL RESULTS AND ABINITIO CALCULATIONS

AU - COONAN, MH

AU - CRAVEN, IE

AU - HESLING, MR

AU - RITCHIE, GLD

AU - Spackman, Mark

PY - 1992/9/3

Y1 - 1992/9/3

N2 - Measurements of the temperature dependence of the Cotton-Mouton effects, together with the Rayleigh depolarization ratios and mean polarizabilities, of species in the series (CH2)2X, (CH3)2X, and C4H4X (X = O, S) are reported and analyzed to yield optical-frequency (632.8 nm) principal polarizabilities of the relevant molecules. In addition, the previously developed 6(31G (+sd+sp) basis set is used to obtain SCF and MP2-level mean and anisotropic polarizabilities and also dipole and quadrupole moments for all nine molecules in the series (CH2)2X, (CH3)2X, and C4H4X (X = O, S, Se). The results elucidate the electronic charge distributions in these molecules.

AB - Measurements of the temperature dependence of the Cotton-Mouton effects, together with the Rayleigh depolarization ratios and mean polarizabilities, of species in the series (CH2)2X, (CH3)2X, and C4H4X (X = O, S) are reported and analyzed to yield optical-frequency (632.8 nm) principal polarizabilities of the relevant molecules. In addition, the previously developed 6(31G (+sd+sp) basis set is used to obtain SCF and MP2-level mean and anisotropic polarizabilities and also dipole and quadrupole moments for all nine molecules in the series (CH2)2X, (CH3)2X, and C4H4X (X = O, S, Se). The results elucidate the electronic charge distributions in these molecules.

KW - ORBITAL METHODS

KW - SULFUR-DIOXIDE

KW - CONFIGURATION-INTERACTION

KW - FREQUENCY-DEPENDENCE

KW - DEPOLARIZATION RATIO

KW - MAGNETIC-ANISOTROPY

KW - CHARGE-DISTRIBUTION

KW - PERTURBATION-THEORY

KW - ETHYLENE-OXIDE

KW - CYCLOHEXANE

U2 - 10.1021/j100197a030

DO - 10.1021/j100197a030

M3 - Article

VL - 96

SP - 7301

EP - 7307

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

SN - 0022-3654

IS - 18

ER -