The microwave spectrum and structure of KrAgF

Nicholas R. Walker; Linda M. Reynard; Michael C.L. Gerry

doi:10.1016/S0022-2860(02)00081-9

The microwave spectrum and structure of KrAgF

Nicholas R. Walker
, Linda M. Reynard
, Michael C.L. Gerry

Geosciences Department

University of British Columbia

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

62 Scopus citations

Abstract

The microwave spectrum of KrAgF has been assigned between 8-18 GHz, using a cavity pulsed-jet Fourier transform microwave spectrometer. The structure of the molecule has been calculated from the measured rotational constants of four isotopomers. Values for the Kr-Ag and Ag-F bond lengths of ∼2.594 and ∼1.957 Å respectively have been determined. A small centrifugal distortion constant (∼0.3 kHz) indicates that the molecule is comparatively rigid. The stretching frequency and dissociation energy of the Kr-Ag bond have been subjected to ab initio calculation at the MP2 level, yieling results of ∼113 cm^-1 and ∼32 kJ mol^-1 respectively. A Mulliken orbital population analysis suggests that the Kr-Ag bond is weakly covalent in nature. All parameters are found to be consistent with trends established for ArMX and KrMX species.

Original language	English
Pages (from-to)	109-116
Number of pages	8
Journal	Journal of Molecular Structure
Volume	612
Issue number	2-3
DOIs	https://doi.org/10.1016/S0022-2860(02)00081-9
State	Published - 17 Jul 2002

Keywords

Ab initio calculation
Microwave spectrum
Structure of KrAgF

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10.1016/S0022-2860(02)00081-9

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title = "The microwave spectrum and structure of KrAgF",

abstract = "The microwave spectrum of KrAgF has been assigned between 8-18 GHz, using a cavity pulsed-jet Fourier transform microwave spectrometer. The structure of the molecule has been calculated from the measured rotational constants of four isotopomers. Values for the Kr-Ag and Ag-F bond lengths of ∼2.594 and ∼1.957 {\AA} respectively have been determined. A small centrifugal distortion constant (∼0.3 kHz) indicates that the molecule is comparatively rigid. The stretching frequency and dissociation energy of the Kr-Ag bond have been subjected to ab initio calculation at the MP2 level, yieling results of ∼113 cm-1 and ∼32 kJ mol-1 respectively. A Mulliken orbital population analysis suggests that the Kr-Ag bond is weakly covalent in nature. All parameters are found to be consistent with trends established for ArMX and KrMX species.",

keywords = "Ab initio calculation, Microwave spectrum, Structure of KrAgF",

author = "Walker, \{Nicholas R.\} and Reynard, \{Linda M.\} and Gerry, \{Michael C.L.\}",

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doi = "10.1016/S0022-2860(02)00081-9",

language = "English",

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TY - JOUR

T1 - The microwave spectrum and structure of KrAgF

AU - Walker, Nicholas R.

AU - Reynard, Linda M.

AU - Gerry, Michael C.L.

PY - 2002/7/17

Y1 - 2002/7/17

N2 - The microwave spectrum of KrAgF has been assigned between 8-18 GHz, using a cavity pulsed-jet Fourier transform microwave spectrometer. The structure of the molecule has been calculated from the measured rotational constants of four isotopomers. Values for the Kr-Ag and Ag-F bond lengths of ∼2.594 and ∼1.957 Å respectively have been determined. A small centrifugal distortion constant (∼0.3 kHz) indicates that the molecule is comparatively rigid. The stretching frequency and dissociation energy of the Kr-Ag bond have been subjected to ab initio calculation at the MP2 level, yieling results of ∼113 cm-1 and ∼32 kJ mol-1 respectively. A Mulliken orbital population analysis suggests that the Kr-Ag bond is weakly covalent in nature. All parameters are found to be consistent with trends established for ArMX and KrMX species.

AB - The microwave spectrum of KrAgF has been assigned between 8-18 GHz, using a cavity pulsed-jet Fourier transform microwave spectrometer. The structure of the molecule has been calculated from the measured rotational constants of four isotopomers. Values for the Kr-Ag and Ag-F bond lengths of ∼2.594 and ∼1.957 Å respectively have been determined. A small centrifugal distortion constant (∼0.3 kHz) indicates that the molecule is comparatively rigid. The stretching frequency and dissociation energy of the Kr-Ag bond have been subjected to ab initio calculation at the MP2 level, yieling results of ∼113 cm-1 and ∼32 kJ mol-1 respectively. A Mulliken orbital population analysis suggests that the Kr-Ag bond is weakly covalent in nature. All parameters are found to be consistent with trends established for ArMX and KrMX species.

KW - Ab initio calculation

KW - Microwave spectrum

KW - Structure of KrAgF

UR - https://www.scopus.com/pages/publications/0037125358

U2 - 10.1016/S0022-2860(02)00081-9

DO - 10.1016/S0022-2860(02)00081-9

M3 - Article

AN - SCOPUS:0037125358

SN - 0022-2860

VL - 612

SP - 109

EP - 116

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

IS - 2-3

ER -

The microwave spectrum and structure of KrAgF

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Keywords

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