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
Type
abstract
Language
English
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.
Keywords
Fragmentation energy - quantum chemistry - Born Oppenheimer approximation - AB initio.
Authors
Al Mahmoud ALSHEIKH, A.; ŽÍDEK, J.; KRČMA, F.
Released
17. 8. 2011
Location
Praha
ISBN
0009-2770
Periodical
Chemické listy
Year of study
105
Number
18
State
Czech Republic
Pages from
s893