Iodine and chlorine nuclear quadrupole coupling in the rotational spectre of Ar•••ICl and ICl:: intramolecular charge transfer induced in ICl by Ar

被引：44
作者：
Davey, JB [1 ]
Legon, AC [1 ]
Waclawik, ER [1 ]
机构：
[1] Univ Exeter, Sch Chem, Exeter EX4 4QD, Devon, England
来源：
CHEMICAL PHYSICS LETTERS | 1999年 / 306卷 / 3-4期
基金：
英国工程与自然科学研究理事会;
关键词：
D O I：
10.1016/S0009-2614(99)00434-0
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Accurate values of the ground-state spectroscopic constants B-0, D-J, chi(aa)(I), chi(aa)(Cl) and M-bb(I) were determined for the two isotopomers Ar ... (ICl)-Cl-35 and Ar ... (ICl)-Cl-37 of a linear complex of argon and iodine monochloride from analyses of their rotational spectra. Interpretation of the changes in the nuclear quadrupole coupling constants chi(aa)(I) and chi(aa)(Cl) of Ar ... ICl from those chi(0)(I) and chi(0)(Cl), respectively, of the free molecule shows that the electric charge redistribution within ICl when Ar ... ICl is formed is equivalent to the transfer of 5.4 x 10(-3) e from I to Cl. The intermolecular distance r(Ar ... I) and stretching force constant k(sigma) were determined to be 3.576 Angstrom and 3.20 N m(-1), respectively. (C) 1999 Elsevier Science B.V. All rights reserved.
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页码：133 / 144
页数：12
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