Oxygen K-edge X-ray absorption spectra
We review oxygen K-edge X-ray absorption spectra of both molecules and solids. We start
with an overview of the main experimental aspects of oxygen K-edge X-ray absorption …
with an overview of the main experimental aspects of oxygen K-edge X-ray absorption …
Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy
Full article: Quantum-chemical calculation of spectroscopic parameters for rotational
spectroscopy Skip to Main Content Taylor and Francis Online homepage Taylor and Francis …
spectroscopy Skip to Main Content Taylor and Francis Online homepage Taylor and Francis …
Coupled-cluster techniques for computational chemistry: The CFOUR program package
An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …
outline of the evolution of the program since its inception in 1989, a comprehensive …
An introduction to coupled cluster theory for computational chemists
Since its introduction into quantum chemistry in the late 1960s by Cizek and Paldusf “3
coupled cluster theory has emerged as perhaps the most reliable, yet computationally …
coupled cluster theory has emerged as perhaps the most reliable, yet computationally …
HEAT: High accuracy extrapolated ab initio thermochemistry
A theoretical model chemistry designed to achieve high accuracy for enthalpies of formation
of atoms and small molecules is described. This approach is entirely independent of …
of atoms and small molecules is described. This approach is entirely independent of …
How to VPT2: Accurate and intuitive simulations of CH stretching infrared spectra using VPT2+ K with large effective Hamiltonian resonance treatments
PR Franke, JF Stanton… - The Journal of Physical …, 2021 - ACS Publications
This article primarily discusses the utility of vibrational perturbation theory for the prediction
of X–H stretching vibrations with particular focus on the specific variant, second-order …
of X–H stretching vibrations with particular focus on the specific variant, second-order …
Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption
Many photoinduced processes including photosynthesis and human vision happen in
organic molecules and involve coupled femtosecond dynamics of nuclei and electrons …
organic molecules and involve coupled femtosecond dynamics of nuclei and electrons …
Ab initio calculation of molecular chiroptical properties
TD Crawford - Theoretical Chemistry Accounts, 2006 - Springer
This review describes the first-principles calculation of chiroptical properties such as optical
rotation, electronic and vibrational circular dichroism, and Raman optical activity. Recent …
rotation, electronic and vibrational circular dichroism, and Raman optical activity. Recent …
The accurate determination of molecular equilibrium structures
Equilibrium structures have been determined for 19 molecules using least-squares fits
involving rotational constants from experiment and vibrational corrections from high-level …
involving rotational constants from experiment and vibrational corrections from high-level …
Optical Trap** of a Polyatomic Molecule in an -Type Parity Doublet State
We report optical trap** of a polyatomic molecule, calcium monohydroxide (CaOH). CaOH
molecules from a magneto-optical trap are sub-Doppler laser cooled to 20 (3) μ K in free …
molecules from a magneto-optical trap are sub-Doppler laser cooled to 20 (3) μ K in free …