Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields
A. Daniel Boese, Jan M. L. Martin
Abstract
Anharmonic force fields and vibrational spectra of the azabenzene series (pyridine, pyridazine, pyrimidine, pyrazine, s-triazine, 1,2,3-triazine, 1,2,4-triazine and s-tetrazine) and benzene are obtained using density functional theory (DFT) with the B97-1 exchange-correlation functional and a triple-zeta plus double polarization (TZ2P) basis set. Overall, the fundamental frequencies computed by second-order rovibrational perturbation theory are in excellent agreement with experiment. The resolution of the presently calculated anharmonic spectra is such that they represent an extremely useful tool for the assignment and interpretation of the experimental spectra, especially where resonances are involved.
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.