Four FeCO states with 3d4s and 3d3d electrons spinpaired or spinunpaired were examined to investigate the influences of pairing versus unpairing mechanisms upon the bonding and interaction in FeCO.The calculation resu...Four FeCO states with 3d4s and 3d3d electrons spinpaired or spinunpaired were examined to investigate the influences of pairing versus unpairing mechanisms upon the bonding and interaction in FeCO.The calculation results show that the FeCO bonding and interaction are determined by a balance between the bonding stabilization and the exchange stabilization with 3d4s electron spinpairing or without it.The 3d3d electron spinpairing versus unpairing has a surprised effect on the FeCO bonding properties even though the 3d orbitals are usually considered as non bonding ones.展开更多
文摘Four FeCO states with 3d4s and 3d3d electrons spinpaired or spinunpaired were examined to investigate the influences of pairing versus unpairing mechanisms upon the bonding and interaction in FeCO.The calculation results show that the FeCO bonding and interaction are determined by a balance between the bonding stabilization and the exchange stabilization with 3d4s electron spinpairing or without it.The 3d3d electron spinpairing versus unpairing has a surprised effect on the FeCO bonding properties even though the 3d orbitals are usually considered as non bonding ones.
