Electron momentum spectroscopy of metal carbonyls: a reinvestigation of the role of nuclear dynamics

Theoretical chemistry in Belgium

“…In 2006, M. S. Deleuze was prize winner of the Royal Flemisch Academy of Belgium for Sciences and Arts. The paper by B. Hajgató et al of the present issue [10] gives an illustration of recent research activities of the group of theoretical chemistry at the University of Hasselt on complications inherent to the interpretation of orbital imaging experiments.…”

Vibrational effects on electron momentum distributions of outer valence orbitals of benzene*

“…However, recent works have shown that for polyatomic molecules, the vibrational motion can also have noticeable influence on EMDs. [16][17][18][19][20][21][22][23][24] Watanabe et al [16,17] developed a harmonic analytical quantum mechanical (HAQM) approach to fully estimate vibrational effects on EMDs theoretically. It was demonstrated that not only the low-frequency vibrational modes [21][22][23][24] but also the high-frequency ones [19,20] play important roles in interpreting the experimental EMDs.…”

“…[16][17][18][19][20][21][22][23][24] Watanabe et al [16,17] developed a harmonic analytical quantum mechanical (HAQM) approach to fully estimate vibrational effects on EMDs theoretically. It was demonstrated that not only the low-frequency vibrational modes [21][22][23][24] but also the high-frequency ones [19,20] play important roles in interpreting the experimental EMDs. The influence of nuclear dynamics on EMDs can alternatively be analyzed using the Born-Oppenheimer molecular dynamics simulations.…”

“…The influence of nuclear dynamics on EMDs can alternatively be analyzed using the Born-Oppenheimer molecular dynamics simulations. [23,25,26] Benzene, the simplest aromatic hydrocarbon, has a fundamental significance in organic chemistry. As a molecule with high order of D 6h symmetry, it is also one of the simplest molecules to contain multi-center π orbitals.…”