Simple Evaluation of Franck-Condon Factors and Non-Condon Effects in the Morse Potential
J. C. Lopez V., A. L. Rivera, Yu. F. Smirnov, A. Frank
Abstract
The calculation of Franck-Condon factors between different one-dimensional Morse potential eigenstates using a formula derived from the Wigner function is discussed. Our numerical calculations using a very simple program written in Mathematica is compared with other calculations. We show that our results have a similar accuracy as the calculations performed with more sophisticated methods. We discuss the extension of our method to include non-Condon effects in the calculation.
Create a lesson
Related papers
When optimized geometries are not optimal: Implications for inverted singlet-triplet gap predictions
Atreyee Majumdar, Elamathi Selvan Samynathan, Raghunathan Ramakrishnan
Open-shell Configuration State Functions as trial states for phaseless auxiliary-field quantum Monte Carlo
Don Danilov, Hugh G. A. Burton, James Shee
Machine Learning the Complete Active-Space Wavefunction Reconstruction
Aniruddha Seal, Bhavnesh Jangid, Helen S. Clifford et al.
Brueckner Orbitals in Local Pair Natural Orbital Coupled-Cluster Theory: DLPNO-BCCD(T) and DLPNO-BCCD(T)Lambda2
Andy Jiang, Tibor Gyori, Elizabeth C. Toth et al.
Exact periodic electrostatics for latent-charge machine-learning potentials
Eslam Ibrahim
Exploiting floating point emulation in tensor contractions in relativistic coupled cluster theory
Maxime Le, Ryan Benazzouk, Jan Brandejs et al.