The calculation of fragmentation energy of organometallic compounds by using AB initio method

abstrakt

angličtina

Fragmentation energy is the required energy for separation of several chemical bonds of molecule and getting smaller particles (fragments). This energy can be calculated by ab initio methods used in quantum chemistry, which are based on Born Opperheimer Appriximation. Primary results of calculations are coordinates of atoms, vibrational fraquencies, thermodynamic properties, and the shape of molecular orbitals.

Fragmentation energy - quantum chemistry - Born Oppenheimer approximation - AB initio.

Al Mahmoud ALSHEIKH, A.; ŽÍDEK, J.; KRČMA, F.

17. 8. 2011

Praha

0009-2770

Chemické listy

105

18

Česká republika

s893