Details
| Original language | English |
|---|---|
| Article number | e25718 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 118 |
| Issue number | 20 |
| Early online date | 4 Sept 2018 |
| Publication status | Published - 15 Oct 2018 |
Abstract
Molecular orbitals are obtained readily from quantum chemical calculations. Their densities sum up to the total electronic cloud which determines structure and reactivity of every system consisting of atoms, that is, of any kind of matter. The present study shows the flexibility but also the tardiness of molecular orbitals in slow motion movies. With such movies it is easy to get familiar with orbitals and with their motion on the picometer and femtosecond scales, but there are phenomena which also surprise the expert. As an example, the photochemistry and photophysics of butadiene is investigated.
Keywords
- density functional theory, molecular dynamics, orbitals
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Physics and Astronomy(all)
- Condensed Matter Physics
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: International Journal of Quantum Chemistry, Vol. 118, No. 20, e25718, 15.10.2018.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - The tardy dance of molecular orbitals
AU - Frank, Irmgard
AU - Kraus, Peter
PY - 2018/10/15
Y1 - 2018/10/15
N2 - Molecular orbitals are obtained readily from quantum chemical calculations. Their densities sum up to the total electronic cloud which determines structure and reactivity of every system consisting of atoms, that is, of any kind of matter. The present study shows the flexibility but also the tardiness of molecular orbitals in slow motion movies. With such movies it is easy to get familiar with orbitals and with their motion on the picometer and femtosecond scales, but there are phenomena which also surprise the expert. As an example, the photochemistry and photophysics of butadiene is investigated.
AB - Molecular orbitals are obtained readily from quantum chemical calculations. Their densities sum up to the total electronic cloud which determines structure and reactivity of every system consisting of atoms, that is, of any kind of matter. The present study shows the flexibility but also the tardiness of molecular orbitals in slow motion movies. With such movies it is easy to get familiar with orbitals and with their motion on the picometer and femtosecond scales, but there are phenomena which also surprise the expert. As an example, the photochemistry and photophysics of butadiene is investigated.
KW - density functional theory
KW - molecular dynamics
KW - orbitals
UR - http://www.scopus.com/inward/record.url?scp=85053421157&partnerID=8YFLogxK
U2 - 10.1002/qua.25718
DO - 10.1002/qua.25718
M3 - Article
AN - SCOPUS:85053421157
VL - 118
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
SN - 1097-461X
IS - 20
M1 - e25718
ER -