A systematic study of molecular vibrational anharmonicity and vibration—rotation interaction by self-consistent-field higher-derivative methods. Asymmetric top …
DA Clabo Jr, WD Allen, RB Remington, Y Yamaguchi… - Chemical physics, 1988 - Elsevier
Recently developed analytic third-derivative methods for self-consistent-field (SCF)
wavefunctions have made it possible to theoretically determine a number of anharmonic …
wavefunctions have made it possible to theoretically determine a number of anharmonic …
The potential surface and stretching frequencies of X̃ 3B1 methylene (CH2) determined from experiment using the Morse oscillator‐rigid bender internal …
The Morse oscillator‐rigid bender internal dynamics (MORBID) Hamiltonian [P. Jensen, J.
Mol. Spectrosc. 1 2 8, 478 (1988)] has been used in a fitting to all extant rotation–vibration …
Mol. Spectrosc. 1 2 8, 478 (1988)] has been used in a fitting to all extant rotation–vibration …
[图书][B] High-resolution spectroscopy of transient molecules
E Hirota - 2012 - books.google.com
It is a great challenge in chemistry to clarify every detail of reaction processes. In older days
chemists mixed starting materials in a flask and took the resul tants out of it after a while …
chemists mixed starting materials in a flask and took the resul tants out of it after a while …
Methylene: A study of the X̃ 3B1 and ã 1A1 states by photoelectron spectroscopy of CH− 2 and CD− 2
DG Leopold, KK Murray, AES Miller… - The Journal of chemical …, 1985 - pubs.aip.org
Photoelectron spectra are reported for the CH2 (X 3 BI)+ e-+-CHz-(X lB I) and CHz (a IA I)+ e-
+-CH;(X lB1) transitions of the methylene and perdeuterated methylene anions, using a new …
+-CH;(X lB1) transitions of the methylene and perdeuterated methylene anions, using a new …
Far infrared laser magnetic resonance of singlet methylene: Singlet–triplet perturbations, singlet–triplet transitions, and the singlet–triplet splittinga)
We have observed and assigned a number of far infrared laser magnetic resonance spectra
of CH2 arising from rotational transitions within the lowest vibrational state of the a ̃ 1 A 1 …
of CH2 arising from rotational transitions within the lowest vibrational state of the a ̃ 1 A 1 …
Evidence for nonrigid HCCN
MC McCarthy, CA Gottlieb, AL Cooksy… - The Journal of chemical …, 1995 - pubs.aip.org
The ground state structure of the HCCN radical cyanomethylene remains poorly understood,
despite more than ten experimental investigations during the past thirty years see Malmquist …
despite more than ten experimental investigations during the past thirty years see Malmquist …
The potential surface of X̃ 3B1 methylene (CH2) and the singlet–triplet splitting
The data in the two immediately preceding papers, when combined with the extant
microwave, infrared, and photodetachment spectroscopic data, provide 152 rotation and …
microwave, infrared, and photodetachment spectroscopic data, provide 152 rotation and …
The calculation of the energy levels of an asymmetric top free radical in a magnetic field
TJ Sears - Computer Physics Reports, 1984 - Elsevier
The form o the effective Hamiltonian operator for an asymmetric top free radical subject to a
magnetic field is presented with an emphasis on machine calculation of the eigenvalues of …
magnetic field is presented with an emphasis on machine calculation of the eigenvalues of …
Ab initio configuration interaction calculations of the hyperfine structure in small radicals
D Feller, ER Davidson - The Journal of chemical physics, 1984 - pubs.aip.org
Extended basis set natural orbital CI wave functions have been used to compute the
isotropic and anisotropic hyperfine coupling of ten small radicals for which experimental …
isotropic and anisotropic hyperfine coupling of ten small radicals for which experimental …
Unveiling the spectroscopy of complex organic radicals by exploiting Faraday rotation at (sub-) millimeter wavelengths. Illustration with the acetonyl radical
R Chahbazian, L Juppet, O Pirali - The Journal of Physical …, 2024 - ACS Publications
Radical species constitute the main reactants of numerous chemical reaction networks
occurring in diverse environments. Rotationally resolved laboratory data, essential to …
occurring in diverse environments. Rotationally resolved laboratory data, essential to …