- Normal modes of vibration, with animated pictures
- Ground electronic state: modes 1-6 | 7-12 | 13-18 | 19-24 | 25-30 | 31-36 | 37-42 | 43-48 | 49-54
- Excited electronic state: modes
1-6 |
7-12 |
13-18 |
19-24 |
25-30 |
31-36 |
37-42 |
43-48 |
49-54

- 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
displayed together

- 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-*a*^{2}/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
*x*,*y*,*z*- 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
- PDF-format
- TeX source file.

- Bibliography
- BibTeX-format

Back to Results of work at BGU with B. Segev

Designed by A. Sergeev.