Dear everyone, I would like to study gas dynamics and absorption within a transition-metal based crystal. Is possible to realize a simplified Kubas bonding model in tight binding through a simple s-d interaction? Could I distinguish physisorption by chemisorption by Kubas adsorption at this level of theory? Any comment or suggestion would be highly appreciated. Thank you ----------------------------- Marco Di Gennaro Toyota Motor Europe ----------------------------- This e-mail may contain confidential information. If you are not an addressee or otherwise authorised to receive this message, you should not use, copy, disclose or take any action based on this e-mail. If you have received this e-mail in error, please inform the sender promptly and delete this message and any attachments immediately.