Transitions in 1-phenylpyrrole molecule

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-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 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
TeX source file.


Back to Results of work at BGU with B. Segev

Designed by A. Sergeev.