Publication detail

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

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

Original Title

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

English Title

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

Type

abstract

Language

en

Original Abstract

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.

English abstract

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.

Keywords

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

Released

17.08.2011

Location

Praha

Pages from

s893

Documents

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"
}