Kr–Cl stretching vibration of HKrCl: Matrix-isolation and anharmonic ab initio study

Kr–Cl stretching vibration of HKrCl: Matrix-isolation and anharmonic ab initio study

Lignell, Antti ; Lundell, Jan ; Pettersson, Mika ; Khriachtchev, Leonid ; Räsänen, Markku

Тема: Spectroscopy in Cryocrystals and Matrices

Інший ID: PACS: 33.15.-e

URI: http://dspace.nbuv.gov.ua/handle/123456789/128937

Посилання: Kr–Cl stretching vibration of HKrCl: Matrix-isolation and anharmonic ab initio study / Antti Lignell, Jan Lundell, Mika Pettersson, Leonid Khriachtchev, Markku Räsänen // Физика низких температур. — 2003. — Т. 29, № 9-10. — С. 1109-1112. — Бібліогр.: 23 назв. — англ.

Підтримка: Ministry of Education, Finland supported this work. The CSC-Center for Scientific Computing Ltd. (Espoo, Finland) is thanked for providing excellent computer facilities. A.L. is a member of the graduate school LASKEMO (Academy of Finland).

Дата: 2003

Завантажень: 500

Kr–Cl stretching vibration of HKrCl: Matrix-isolation and anharmonic ab initio study

Анотація:

The Kr–Cl stretching vibration of HKrCl molecule is studied. The absorption shows ³⁵Cl and ³⁷Cl isotopic splitting due to natural abundance of the Cl isotopes. The observed Kr–Cl stretching vibrations of the HKrCl are at 253.1 (³⁵Cl) and 248.3 cm–¹ (³⁷Cl). Deuteration of the HKrCl does not cause experimentally a shift of the Kr–Cl stretching frequency. In addition to the Kr–Cl stretching mode, the bending mode of DKrCl is observed at 397.7 cm–¹. The vibrational analysis suggests that the Kr–Cl bond show, in addition to ionic, some covalent character. Anharmonic ab initio calculations are employed to verify vibrational properties of various isotopologues of HKrCl.

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