Vibrational Corrections to Transition Properties

Vibrational Corrections to Molecular Properties: Second-order Vibrational Perturbation Theory Vs Variational Computations

Angle resolved vibrational properties of anisotropic transition metal trichalcogenide nanosheets.

Layered transition metal trichalcogenides (TMTCs) are a new class of anisotropic two-dimensional materials that exhibit quasi-1D behavior. This property stems from their unique highly anisotropic crystal structure where vastly different material properties can be attained from different crystal directions. Here, we employ density functional theory predictions, atomic force microscopy, and angle...

DFT and HF Studies: Geometry, Hydrogen Bonding, Vibrational Frequencies and Electronic Properties of Enaminones and Their Complexes with Transition Metals

Enaminones are those structures made up three various functional groups including carbonyl, alkeneand amine groups which arelocated along with each other in a conjugate fashion. These compoundsare of much attention due to special characteristics and numerous applications. In the paper, sixvarious enaminone structures were theoretically optimized and after concluding, were compared withequivalen...

Anomalous Moment Corrections to Transition Matrix Elements

Vibrational structure theory: new vibrational wave function methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties.

A number of recently developed theoretical methods for the calculation of vibrational energies and wave functions are reviewed. Methods for constructing the appropriate quantum mechanical Hamilton operator are briefly described before reviewing a particular branch of theoretical methods for solving the nuclear Schrödinger equation. The main focus is on wave function methods using the vibrationa...