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Nuclear spin conversion in polyatomic molecules
▪ Abstract Except for ortho-and para-H2, little is known about nuclear spin isomers (or spin
modifications) of molecules. The main reason is the lack of practical enrichment techniques …
modifications) of molecules. The main reason is the lack of practical enrichment techniques …
The high resolution absorption spectrum of methane in the 10800–14000 cm− 1 region: literature review, new results and perspectives
A Campargue, EV Karlovets, SS Vasilchenko… - Physical Chemistry …, 2023 - pubs.rsc.org
The recent development of high resolution spectrographs for exoplanetary research in the
visible range makes suitable an improvement of our knowledge of the high resolution …
visible range makes suitable an improvement of our knowledge of the high resolution …
A contracted basis-Lanczos calculation of vibrational levels of methane: Solving the Schrödinger equation in nine dimensions
We present a contracted basis-iterative method for calculating numerically exact vibrational
energy levels of methane (a 9D calculation). The basis functions we use are products of …
energy levels of methane (a 9D calculation). The basis functions we use are products of …
[HTML][HTML] Empirical rovibrational energy levels for methane
Abstract A Marvel (Measured Active Rotational Vibrational Energy Levels) analysis of the
available spectroscopic data on methane (12 C 1 H 4) is performed. A total of 82173 …
available spectroscopic data on methane (12 C 1 H 4) is performed. A total of 82173 …
Symmetry-adapted tensorial formalism to model rovibrational and rovibronic spectra of molecules pertaining to various point groups
V Boudon, JP Champion, T Gabard, M Loëte… - Journal of Molecular …, 2004 - Elsevier
We present a short review on the tensorial formalism developed by the Dijon group to solve
molecular spectroscopy problems. This approach, originally devoted to the rovibrational …
molecular spectroscopy problems. This approach, originally devoted to the rovibrational …
Survey of the high resolution infrared spectrum of methane (12CH4 and 13CH4): Partial vibrational assignment extended towards 12 000 cm− 1
ON Ulenikov, ES Bekhtereva, S Albert… - The Journal of …, 2014 - pubs.aip.org
We have recorded the complete infrared spectrum of methane 12 CH 4 and its second most
abundant isotopomer 13 CH 4 extending from the fundamental range starting at 1000 cm− 1 …
abundant isotopomer 13 CH 4 extending from the fundamental range starting at 1000 cm− 1 …
Rotational and vibrational energy levels of methane calculated from a new potential energy surface
A new potential energy surface of methane is constructed using extended ab initio CCSD (T)
calculations at 19882 points. Its analytical representation is determined through an …
calculations at 19882 points. Its analytical representation is determined through an …
A nine-dimensional perturbative treatment of the vibrations of methane and its isotopomers
Over the past few years there have been surprisingly rapid developments in the ab initio
calculation of potential energy surfaces of spectroscopic accuracy for a variety of molecules …
calculation of potential energy surfaces of spectroscopic accuracy for a variety of molecules …
High resolution spectroscopy and the first global analysis of the Tetradecad region of methane 12 CH 4
AV Nikitin, V Boudon, C Wenger, S Albert… - Physical Chemistry …, 2013 - pubs.rsc.org
We present the first detailed analysis of the infrared spectrum of methane 12CH4 in the so-
called Tetradecad region from 2.1 to 1.6 μm (4760–6250 cm− 1). New experimental high …
called Tetradecad region from 2.1 to 1.6 μm (4760–6250 cm− 1). New experimental high …
A highly accurate ab initio potential energy surface for methane
A new nine-dimensional potential energy surface (PES) for methane has been generated
using state-of-the-art ab initio theory. The PES is based on explicitly correlated coupled …
using state-of-the-art ab initio theory. The PES is based on explicitly correlated coupled …