Publication result 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

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.

Key words in English

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

Authors

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

RIV year

2012

Released

17.08.2011

Location

Praha

ISBN

0009-2770

Periodical

CHEMICKE LISTY

Volume

105

Number

18

State

Czech Republic

Pages from

s893