Detail publikace

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

Jazyk

en

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.

Dokumenty

BibTex


@misc{BUT90644,
  author="Amer {Al Mahmoud Alsheikh} and Jan {Žídek} and František {Krčma}",
  title="The calculation of fragmentation energy of organometallic compounds by using AB initio method",
  annote="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.",
  chapter="90644",
  number="18",
  year="2011",
  month="august",
  pages="s893",
  type="abstract"
}