Transitions in 1-phenylpyrrole molecule
- Normal modes of vibration, with animated pictures
- Ground electronic state: modes
- Excited electronic state: modes
- More visualizations
- "Rotation" of the ground-state configuration (Mathematica SpinShow function)
- Comparison of the ground (white background) and excited-state (pink) configurations.
Shows that the excited state is more planar.
- Solving the Schrodinger equation for the ground state in a torsion potential of S1 state of
1-phenylpyrrole molecule (JCP 109, 7185 (1998) and finding the Wigner function
- FORTRAN program for solving the Schrodinger equation
- Mathematica program for finding the wavefunction, the Wigner function,
and for plotting them
- Torsion potential, the wavefunction, and the Wigner function
- Wigner function in a model double-well potential
V(q) = q/2[q-a Tanh(a x/2)],
with the wavefunction
Psi(q) = exp(-1/2(q-a/2)2) + exp(-1/2(q+a/2)2),
and E = 1/2-a2/8
- Mathematica program
- Display of the potential, the wavefunction, and the Wigner function
with varying of the parameter a
- Data files and Mathematica programs
- Gaussian output (log file), received from S. Z.
- Reading Gaussian output
- Data written as Mathematica input: ground state and excited state
- Visualization of vibrations
- Visualization of rotation using SpinShow Mathematica function
- Visual comparison of the ground and excited-state configurations
- Printing HTML-pages displaying normal modes of vibration
- Auxiliary program.
Additional translation-rotation to put center of mass to zero and axes of tensor of inertia to
transforms data that were parsed from Gaussian output
- Auxiliary program.
Reads Gaussian output. Writes frequencies (initial and final), displacements,
and matrix of Duschinsky rotation to the file
suitable as a Mathematica input for further calculation of the transition rate
(phase space or exact quantum).
- Atomic units of length, energy, electron mass, and another constants
- Calculation of the transition rate using phase space approach.
All modes are approximated by harmonic oscillators. Currently in progress.
- Transitions in 1-PhPy molecule by the phase space method, unfinished report
- TeX source file.
Back to Results of work at BGU with B. Segev
Designed by A. Sergeev.