Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory
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 …
electronic structure of a molecule, the strength of its bonds, and its conformational flexibility …
Numerical-analytic implementation of the higher-order canonical Van Vleck perturbation theory for the interpretation of medium-sized molecule vibrational spectra
SV Krasnoshchekov, EV Isayeva… - The Journal of Physical …, 2012 - ACS Publications
Anharmonic vibrational states of semirigid polyatomic molecules are often studied using the
second-order vibrational perturbation theory (VPT2). For efficient higher-order analysis, an …
second-order vibrational perturbation theory (VPT2). For efficient higher-order analysis, an …
Molecular spectroscopy and dynamics: a polyad-based perspective
M Herman, DS Perry - Physical Chemistry Chemical Physics, 2013 - pubs.rsc.org
The efficiency and insight of global, polyad-based modeling in overtone spectroscopy and
dynamics is demonstrated. Both vibration and vibration–rotation polyads are considered …
dynamics is demonstrated. Both vibration and vibration–rotation polyads are considered …
Calculated stretching overtone levels and Darling–Dennison resonances in water: a triumph of simple theoretical approaches
DA Matthews, J Vázquez, JF Stanton - Molecular Physics, 2007 - Taylor & Francis
The coupled-cluster singles and doubles treatment with a perturbative treatment of triple
excitations known as CCSD (T) has been used in conjunction with a hierarchy of atomic …
excitations known as CCSD (T) has been used in conjunction with a hierarchy of atomic …
The vibrational energy pattern in ethylene (12C2H4)
R Georges, M Bach, M Herman - Molecular Physics, 1999 - Taylor & Francis
All known vibrational energies in 12C2H4 ([Xtilde] 1 Ag) are collected. A block-diagonalized
vibrational matrix Hamiltonian is set up, combining a Dunham expansion with the 2/10, 10 …
vibrational matrix Hamiltonian is set up, combining a Dunham expansion with the 2/10, 10 …
Polyad quantum numbers and multiple resonances in anharmonic vibrational studies of polyatomic molecules
SV Krasnoshchekov, NF Stepanov - The Journal of Chemical Physics, 2013 - pubs.aip.org
In the theory of anharmonic vibrations of a polyatomic molecule, mixing the zero-order
vibrational states due to cubic, quartic and higher-order terms in the potential energy …
vibrational states due to cubic, quartic and higher-order terms in the potential energy …
Simulation of the Raman spectra of CO2: Bridging the gap between algebraic models and experimental spectra
R Lemus, M Sánchez-Castellanos… - The Journal of …, 2014 - pubs.aip.org
The carbon dioxide Raman spectrum is simulated within an algebraic approach based on
curvilinear coordinates in a local representation. The two main advantages of the present …
curvilinear coordinates in a local representation. The two main advantages of the present …
Anharmonic force field and vibrational dynamics of CH2F2 up to 5000 cm− 1 studied by Fourier transform infrared spectroscopy and state-of-the-art ab initio …
N Tasinato, G Regini, P Stoppa, AP Charmet… - The Journal of …, 2012 - pubs.aip.org
Difluoromethane (CH 2 F 2, HFC-32) is a molecule used in refrigerant mixtures as a
replacement of the more environmentally hazardous, ozone depleting, chlorofluorocarbons …
replacement of the more environmentally hazardous, ozone depleting, chlorofluorocarbons …
Theoretical verification and extension of the McKean relationship between bond lengths and stretching frequencies
JA Larsson, D Cremer - Journal of molecular structure, 1999 - Elsevier
Vibrational spectra contain explicit information on the electronic structure and the bonding
situation of a molecule, which can be obtained by transforming the vibrational normal modes …
situation of a molecule, which can be obtained by transforming the vibrational normal modes …
[HTML][HTML] Novel Criteria to Provide a Locality/Normality Degree in Molecules and Their Relevance in Physical Chemistry
E Suárez, O Guzmán-Juárez, R Lemus - Molecules, 2024 - ncbi.nlm.nih.gov
In contrast to the traditional analysis of molecules using local mode behavior, where the
degree of locality is given through a function in terms of Morse potential parameters, new …
degree of locality is given through a function in terms of Morse potential parameters, new …