Relationship between the dipole moments and the electron affinities for some polar organic molecules

Gennady L. Gutsev; Ludwik Adamowicz

doi:10.1016/0009-2614(95)00119-O

Relationship between the dipole moments and the electron affinities for some polar organic molecules

Gennady L. Gutsev
, Ludwik Adamowicz

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

40 Scopus citations

Abstract

The electronic and geometrical structures of fourteen polar molecules are investigated with the Hartree-Fock (HF) method and the second-order Møller-Plesset (MP2) perturbation theory. The molecules are: formaldehyde, H₂CO, propanol, CH₃CH₂CHO, pivalaldehyde, (CH₃)₃CCHO, butanal, CH₃CH₂CH₂CHO, acetaldehyde, CH₃CHO, 2-butanone, CH₃CH₂COCH₃, trifluoromethylbenzene, C₇H₅F₃, cyclohexanone, C₆H₁₀O, acetone, CH₃COCH₃, cyclopentanone, C₅H₈O, cyclobutanone, C₄H₆O, methylacrylonitrile, CH₂CCH₃CN, acrylonitrile, CH₂CHCN, acetonitrile, CH₃CN. The electron affinities corresponding to the formation of the dipole-bound states of the anions are calculated. For all the molecules considered, except formaldehyde, the molecules are found to be able to support dipole-bound states.

Original language	English (US)
Pages (from-to)	377-381
Number of pages	5
Journal	Chemical Physics Letters
Volume	235
Issue number	3-4
DOIs	https://doi.org/10.1016/0009-2614(95)00119-O
State	Published - Mar 24 1995

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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@article{0989868b182745a19b748561487ff13c,

title = "Relationship between the dipole moments and the electron affinities for some polar organic molecules",

abstract = "The electronic and geometrical structures of fourteen polar molecules are investigated with the Hartree-Fock (HF) method and the second-order M{\o}ller-Plesset (MP2) perturbation theory. The molecules are: formaldehyde, H2CO, propanol, CH3CH2CHO, pivalaldehyde, (CH3)3CCHO, butanal, CH3CH2CH2CHO, acetaldehyde, CH3CHO, 2-butanone, CH3CH2COCH3, trifluoromethylbenzene, C7H5F3, cyclohexanone, C6H10O, acetone, CH3COCH3, cyclopentanone, C5H8O, cyclobutanone, C4H6O, methylacrylonitrile, CH2CCH3CN, acrylonitrile, CH2CHCN, acetonitrile, CH3CN. The electron affinities corresponding to the formation of the dipole-bound states of the anions are calculated. For all the molecules considered, except formaldehyde, the molecules are found to be able to support dipole-bound states.",

author = "Gutsev, \{Gennady L.\} and Ludwik Adamowicz",

note = "Funding Information: We wish to acknowledge the CAST grant program administered by the National Research Council to support Dr. Gutsev's visit to the University of Arizona. This study was also supported by a grant from the office of Health and Environmental Research of the Department of Energy (No. DEFG 0393ER61605). We are thankful to Professor J.P. Schermann for sending us the results of their investigations on dipole-bound states prior to publication. We are appreciative to the Referee for helpful remarks.",

year = "1995",

month = mar,

day = "24",

doi = "10.1016/0009-2614(95)00119-O",

language = "English (US)",

volume = "235",

pages = "377--381",

journal = "Chemical Physics Letters",

issn = "0009-2614",

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T1 - Relationship between the dipole moments and the electron affinities for some polar organic molecules

AU - Gutsev, Gennady L.

AU - Adamowicz, Ludwik

N1 - Funding Information: We wish to acknowledge the CAST grant program administered by the National Research Council to support Dr. Gutsev's visit to the University of Arizona. This study was also supported by a grant from the office of Health and Environmental Research of the Department of Energy (No. DEFG 0393ER61605). We are thankful to Professor J.P. Schermann for sending us the results of their investigations on dipole-bound states prior to publication. We are appreciative to the Referee for helpful remarks.

PY - 1995/3/24

Y1 - 1995/3/24

N2 - The electronic and geometrical structures of fourteen polar molecules are investigated with the Hartree-Fock (HF) method and the second-order Møller-Plesset (MP2) perturbation theory. The molecules are: formaldehyde, H2CO, propanol, CH3CH2CHO, pivalaldehyde, (CH3)3CCHO, butanal, CH3CH2CH2CHO, acetaldehyde, CH3CHO, 2-butanone, CH3CH2COCH3, trifluoromethylbenzene, C7H5F3, cyclohexanone, C6H10O, acetone, CH3COCH3, cyclopentanone, C5H8O, cyclobutanone, C4H6O, methylacrylonitrile, CH2CCH3CN, acrylonitrile, CH2CHCN, acetonitrile, CH3CN. The electron affinities corresponding to the formation of the dipole-bound states of the anions are calculated. For all the molecules considered, except formaldehyde, the molecules are found to be able to support dipole-bound states.

AB - The electronic and geometrical structures of fourteen polar molecules are investigated with the Hartree-Fock (HF) method and the second-order Møller-Plesset (MP2) perturbation theory. The molecules are: formaldehyde, H2CO, propanol, CH3CH2CHO, pivalaldehyde, (CH3)3CCHO, butanal, CH3CH2CH2CHO, acetaldehyde, CH3CHO, 2-butanone, CH3CH2COCH3, trifluoromethylbenzene, C7H5F3, cyclohexanone, C6H10O, acetone, CH3COCH3, cyclopentanone, C5H8O, cyclobutanone, C4H6O, methylacrylonitrile, CH2CCH3CN, acrylonitrile, CH2CHCN, acetonitrile, CH3CN. The electron affinities corresponding to the formation of the dipole-bound states of the anions are calculated. For all the molecules considered, except formaldehyde, the molecules are found to be able to support dipole-bound states.

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DO - 10.1016/0009-2614(95)00119-O

M3 - Article

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VL - 235

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EP - 381

JO - Chemical Physics Letters

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ER -

Relationship between the dipole moments and the electron affinities for some polar organic molecules

Abstract

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