Theoretical vibrational investigation of hydrogen-bonded complexes: Application to ClH⋯NH3, ClH⋯NH2CH3, and BrH⋯NH3

Y. Bouteiller; C. Mijoule; A. Karpfen; H. Lischka; P. Schuster

doi:10.1021/j100301a009

Theoretical vibrational investigation of hydrogen-bonded complexes: Application to ClH⋯NH₃, ClH⋯NH₂CH₃, and BrH⋯NH₃

Y. Bouteiller, C. Mijoule, A. Karpfen, H. Lischka, P. Schuster

Chemistry and Biochemistry

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Abstract

Previously reported ab initio calculations at the SCF and SCF + CI level are used for the infrared vibrational study of three closely related X-H⋯Y (X = Cl, Br; Y = NH₃, NH₂CH₃) hydrogen-bonded complexes. The force constants are computed up to the fourth order by means of a numerical procedure. A variational method, suitable in the case of strong coupling between two vibrations, is used to compute the v_XH and v_XH⋯Y stretching modes as well as the corresponding deuteriated modes for the three complexes.

Original language	English
Pages (from-to)	4464-4466
Number of pages	3
Journal	Journal of physical chemistry
Volume	91
Issue number	17
DOIs	https://doi.org/10.1021/j100301a009
State	Published - 1987

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abstract = "Previously reported ab initio calculations at the SCF and SCF + CI level are used for the infrared vibrational study of three closely related X-H⋯Y (X = Cl, Br; Y = NH3, NH2CH3) hydrogen-bonded complexes. The force constants are computed up to the fourth order by means of a numerical procedure. A variational method, suitable in the case of strong coupling between two vibrations, is used to compute the vXH and vXH⋯Y stretching modes as well as the corresponding deuteriated modes for the three complexes.",

author = "Y. Bouteiller and C. Mijoule and A. Karpfen and H. Lischka and P. Schuster",

year = "1987",

doi = "10.1021/j100301a009",

language = "English",

volume = "91",

pages = "4464--4466",

journal = "Journal of Physical Chemistry",

issn = "0022-3654",

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T1 - Theoretical vibrational investigation of hydrogen-bonded complexes

T2 - Application to ClH⋯NH3, ClH⋯NH2CH3, and BrH⋯NH3

AU - Bouteiller, Y.

AU - Mijoule, C.

AU - Karpfen, A.

AU - Lischka, H.

AU - Schuster, P.

PY - 1987

Y1 - 1987

N2 - Previously reported ab initio calculations at the SCF and SCF + CI level are used for the infrared vibrational study of three closely related X-H⋯Y (X = Cl, Br; Y = NH3, NH2CH3) hydrogen-bonded complexes. The force constants are computed up to the fourth order by means of a numerical procedure. A variational method, suitable in the case of strong coupling between two vibrations, is used to compute the vXH and vXH⋯Y stretching modes as well as the corresponding deuteriated modes for the three complexes.

AB - Previously reported ab initio calculations at the SCF and SCF + CI level are used for the infrared vibrational study of three closely related X-H⋯Y (X = Cl, Br; Y = NH3, NH2CH3) hydrogen-bonded complexes. The force constants are computed up to the fourth order by means of a numerical procedure. A variational method, suitable in the case of strong coupling between two vibrations, is used to compute the vXH and vXH⋯Y stretching modes as well as the corresponding deuteriated modes for the three complexes.

UR - http://www.scopus.com/inward/record.url?scp=0038280889&partnerID=8YFLogxK

U2 - 10.1021/j100301a009

DO - 10.1021/j100301a009

M3 - Article

AN - SCOPUS:0038280889

VL - 91

SP - 4464

EP - 4466

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

SN - 0022-3654

IS - 17

ER -

Theoretical vibrational investigation of hydrogen-bonded complexes: Application to ClH⋯NH₃, ClH⋯NH₂CH₃, and BrH⋯NH₃

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