Empirical equations for the bond energies and vibrational frequencies at chemisorptive bonds on surfaces
β Scribed by Chin-An Chang
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 224 KB
- Volume
- 91
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
Empirical equations dewed for bond encrgcs and force constants of gaseous molecules arc apphed to chenusorptivc bonds on surfaces. For two adsorbed atoms from the same famdy of the pnodrc hblc, A and B, the chemsorptk bond energics, E, to the same metal, hf. GUI be approxunated by J?A_hf/EB_ht E (EA~/EB,)'I', where EA, and EB ;LR: the bond energies of &atomic molecules A* and Bz, respcctivcly. The correspondmg vrbrational frequcncics. Y, can L approvr mated by&&$-~, IT (mB/mA)(h2/&3$'Z. mA and mg ue the masses of atoms A and B, respectively; FAN and IQ2 are the force constants of molecules A2 and B2, respcctwcly. These rclatlons arc apphcd to the chcmisorption of halogens on metals and shovxd good agreement with expenmcn:.
π SIMILAR VOLUMES
## Abstract The ability to use calculated OH frequencies to assign experimentally observed peaks in hydrogen bonded systems hinges on the accuracy of the calculation. Here we test the ability of several commonly employed model chemistriesβHF, MP2, and several density functionals paired with the 6β3