Abstract
A detailed analysis of the high resolution infrared emission spectra of gaseous ZnH2 and ZnD2 in the 800-2200 cm(-1) spectral range is presented. The nu(3) antisymmetric stretching fundamental bands of (ZnH2)-Zn-64, (ZnH2)-Zn-66, (ZnH2)-Zn-67, (ZnH2)-Zn-68, (ZnD2)-Zn-64, (ZnD2)-Zn-66 and (ZnD2)-Zn-68, as well as several hot bands involving nu(1), nu(2) and nu(3) were rotationally analyzed, and spectroscopic constants were obtained. Rotational l-type doubling and l-type resonance, local perturbations, and Fermi resonances were observed in the vibration-rotation bands of both ZnH2 and ZnD2, and equilibrium vibrational frequencies (omega(1), omega(2) and omega(3)) were estimated. Using the rotational constants of the 000, 100, 01 1 0 and 001 vibrational levels, the equilibrium rotational constants ( Be) of 64 ZnH2 and 64 ZnD2 were determined to be 3.600 269(31) cm(-1) and 1.801 985(25) cm(-1), respectively, and the associated equilibrium bond lengths (r(e)) are 1.524 13(1) angstrom and 1.523 94(1) angstrom, respectively. The difference between the r(e) values of (ZnH2)-Zn-64 and (ZnD2)-Zn-64 is about 0.01%, and is mainly due to the breakdown of the Born-Oppenheimer approximation.
| Original language | English |
|---|---|
| Pages (from-to) | 3132-3142 |
| Number of pages | 11 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 7 |
| Issue number | 17 |
| DOIs | |
| Publication status | Published - 2005 |
Keywords
- TRANSITION-METAL DIHYDRIDES
- LASER MAGNETIC-RESONANCE
- AB-INITIO
- ZINC HYDRIDE
- ROTATIONAL CONSTANTS
- MOLECULAR-STRUCTURES
- STATE DISTRIBUTIONS
- REACTIVE DYNAMICS
- ROW HYDRIDES
- GAS-PHASE