Criteria for first-and second-order vibrational resonances and correct evaluation of the Darling-Dennison resonance coefficients using the canonical Van Vleck …
SV Krasnoshchekov, EV Isayeva… - The Journal of chemical …, 2014 - pubs.aip.org
The second-order vibrational Hamiltonian of a semi-rigid polyatomic molecule when
resonances are present can be reduced to a quasi-diagonal form using second-order …
resonances are present can be reduced to a quasi-diagonal form using second-order …
Electrochemical sensing platform based on covalent organic framework materials and gold nanoparticles for high sensitivity determination of theophylline and caffeine
Q Guan, H Guo, R Xue, M Wang, N Wu, Y Cao… - Microchimica Acta, 2021 - Springer
A new covalent organic framework (COF) has been prepared with 1, 3, 6, 8-tetra (4-formyl
phenyl) pyrene (TFPPy) and 2, 6-diaminopyridine (DP) as building units through a Schiff …
phenyl) pyrene (TFPPy) and 2, 6-diaminopyridine (DP) as building units through a Schiff …
The spectroscopic characterization of halogenated pollutants through the interplay between theory and experiment: application to R1122
A Pietropolli Charmet, G Ceselin, P Stoppa, N Tasinato - Molecules, 2022 - mdpi.com
In the last decade, halogenated ethenes have seen an increasing interest for different
applications; in particular, in refrigeration, air-conditioning and heat pumping. At the same …
applications; in particular, in refrigeration, air-conditioning and heat pumping. At the same …
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane
AP Charmet, P Stoppa, N Tasinato… - The Journal of …, 2013 - pubs.aip.org
The vibrational analysis of the gas-phase infrared spectra of chlorofluoromethane (CH 2 ClF,
HCFC-31) was carried out in the range 200–6200 cm− 1. The assignment of the absorption …
HCFC-31) was carried out in the range 200–6200 cm− 1. The assignment of the absorption …
Anharmonic vibrational analysis of the gas-phase infrared spectrum of 1, 1-difluoroethylene using the operator Van Vleck canonical perturbation theory
SV Krasnoshchekov, NC Craig… - The Journal of Physical …, 2013 - ACS Publications
Anharmonic vibration frequencies of 1, 1-difluoroethylene (11DFE) in the gas phase are
predicted by means of the numerical-analytic operator version of the canonical van Vleck …
predicted by means of the numerical-analytic operator version of the canonical van Vleck …
Computing sextic centrifugal distortion constants by DFT: A benchmark analysis on halogenated compounds
AP Charmet, P Stoppa, N Tasinato… - Journal of Molecular …, 2017 - Elsevier
This work presents a benchmark study on the calculation of the sextic centrifugal distortion
constants employing cubic force fields computed by means of density functional theory …
constants employing cubic force fields computed by means of density functional theory …
Benchmarking fully analytic DFT force fields for vibrational spectroscopy: A study on halogenated compounds
AP Charmet, Y Cornaton - Journal of Molecular Structure, 2018 - Elsevier
This work presents an investigation of the theoretical predictions yielded by anharmonic
force fields having the cubic and quartic force constants are computed analytically by means …
force fields having the cubic and quartic force constants are computed analytically by means …
Accurate vibrational–rotational parameters and infrared intensities of 1-Bromo-1-fluoroethene: a joint experimental analysis and ab initio study
A Pietropolli Charmet, P Stoppa… - The Journal of …, 2017 - ACS Publications
The medium-resolution gas-phase infrared (IR) spectra of 1-bromo-1-fluoroethene (BrFC
CH2, 1, 1-C2H2BrF) were investigated in the range 300–6500 cm–1, and the vibrational …
CH2, 1, 1-C2H2BrF) were investigated in the range 300–6500 cm–1, and the vibrational …
Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1, 1-, cis-, and trans-1, 2-difluoroethylenes
F Nozirov, T Kupka, M Stachów - The Journal of Chemical Physics, 2014 - pubs.aip.org
A theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling
constants in 1, 1-, cis-and trans-1, 2-difluoroethylenes is reported. The results obtained …
constants in 1, 1-, cis-and trans-1, 2-difluoroethylenes is reported. The results obtained …
Study of the vibrational spectra and absorption cross sections of 1-chloro-1-fluoroethene by a joint experimental and ab initio approach
A Pietropolli Charmet, P Stoppa… - The Journal of …, 2016 - ACS Publications
The gas-phase infrared spectra of 1-chloro-1-fluoroethene (geminal chloro-fluoroethene,
ClFC CH2, 1, 1-C2H2ClF) were recorded at medium resolution in the range of 400–6400 …
ClFC CH2, 1, 1-C2H2ClF) were recorded at medium resolution in the range of 400–6400 …