Detail publikačního výsledku
The calculation of fragmentation energy of organometallic compounds by using AB initio method
Al Mahmoud ALSHEIKH, A.; ŽÍDEK, J.; KRČMA, F.
Originální název
The calculation of fragmentation energy of organometallic compounds by using AB initio method
Anglický název
The calculation of fragmentation energy of organometallic compounds by using AB initio method
Druh
Abstrakt
Originální abstrakt
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.
Anglický abstrakt
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.
Klíčová slova
Fragmentation energy - quantum chemistry - Born Oppenheimer approximation - AB initio.
Klíčová slova v angličtině
Fragmentation energy - quantum chemistry - Born Oppenheimer approximation - AB initio.
Autoři
Al Mahmoud ALSHEIKH, A.; ŽÍDEK, J.; KRČMA, F.
Rok RIV
2012
Vydáno
17.08.2011
Místo
Praha
ISSN
0009-2770
Periodikum
CHEMICKE LISTY
Svazek
105
Číslo
18
Stát
Česká republika
Strany od
s893