Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

E Kraka, W Zou, Y Tao - Wiley Interdisciplinary Reviews …, 2020 - Wiley Online Library
Modern vibrational spectroscopy is more than just an analytical tool. Information about the
electronic structure of a molecule, the strength of its bonds, and its conformational flexibility …

Capturing chemistry in action with electrons: realization of atomically resolved reaction dynamics

AA Ischenko, PM Weber, RJD Miller - Chemical reviews, 2017 - ACS Publications
One of the grand challenges in chemistry has been to directly observe atomic motions
during chemical processes. The depiction of the nuclear configurations in space-time to …

[BOOK][B] Molecular symmetry and spectroscopy

PR Bunker, P Jensen - 2006 - books.google.com
The first edition, by PR Bunker, published in 1979, remains the sole textbook that explains
the use of the molecular symmetry group in understanding high resolution molecular …

[BOOK][B] Factorization method in quantum mechanics

SH Dong - 2007 - books.google.com
This book introduces the factorization method in quantum mechanics at an advanced level,
with the aim of putting mathematical and physical concepts and techniques like the …

Map** atomic motions with ultrabright electrons: The chemists' Gedanken experiment enters the lab frame

RJD Miller - Annual review of physical chemistry, 2014 - annualreviews.org
This review documents the development of high–bunch charge electron pulses with
sufficient combined spatiotemporal resolution and intensity to literally light up atomic …

The spectroscopy of water vapour: Experiment, theory and applications

PF Bernath - Physical Chemistry Chemical Physics, 2002 - pubs.rsc.org
The recent spectroscopy of water vapour in the ground electronic state is reviewed.
Experimental advances from the microwave to the near ultraviolet spectral regions are …

Ladder operators for the Morse potential

SH Dong, R Lemus, A Frank - International Journal of Quantum …, 2002 - Wiley Online Library
A realization of the raising and lowering operators for the Morse potential is presented. It is
shown that these operators satisfy the commutation relations for the SU (2) group. Closed …

Optimized coordinates for anharmonic vibrational structure theories

K Yagi, M Keçeli, S Hirata - The Journal of Chemical Physics, 2012 - pubs.aip.org
. For a given molecule, these coordinates are defined as the unitary transform of the normal
coordinates that minimizes the energy of the vibrational self-consistent-field (VSCF) method …

Weak intramolecular interactions in ethylene glycol identified by vapor phase OH− stretching overtone spectroscopy

DL Howard, P Jørgensen… - Journal of the American …, 2005 - ACS Publications
Vapor phase OH-stretching overtone spectra of ethylene glycol were recorded to investigate
weak intramolecular hydrogen bonding. The spectra were recorded with conventional …

On the derivation of coefficient of Morse potential function for the silicene: a DFT investigation

S Nickabadi, R Ansari, S Rouhi, P Aghdasi - Journal of Molecular Modeling, 2021 - Springer
In this paper, the structural and mechanical properties of silicene are investigated by the
density functional theory calculations. To calculate Young's, bulk, and shear moduli and …