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