Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1193379 | International Journal of Mass Spectrometry | 2007 | 7 Pages |
Abstract
Large-scale coupled cluster calculations within variant CCSD(T) have been employed to study major portions of the potential energy and electric dipole moment surfaces for the hydrogen-bonded anionic complex Clââ¯H-CCl3. The recommended dissociation energy D0 is 6280 cmâ1 or 75.1 kJ molâ1, with an estimated error of ca. 1%. Upon complex formation, the weak CH stretching vibration (ν1) of free HCCl3 experiences an intensity enhancement by four orders of magnitude, with anharmonicity effects playing an important role. The band origins of the ν1 bands of 35Clââ¯H-C35Cl3 and 35Clââ¯H-D35Cl3 are calculated at 2553 and 1949 cmâ1, respectively.
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
P. Botschwina, R. Oswald, V. Dyczmons,