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New theoretical evidence for the nonlinearity of the triplet ground state of methylene
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This article is published in Journal of the American Chemical Society.The article was published on 1970-08-01. It has received 82 citations till now. The article focuses on the topics: Ground state & Methylene.read more
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The graphical unitary group approach to the electron correlation problem. Methods and preliminary applications
TL;DR: In this paper, the graphical unitary group approach (GUGA) was developed into an extraordinarily powerful theoretical method for solving the upper walk problem, the restriction of configuration space employed to the multireference interacting space and the restructuring of the Hamiltonian in terms of loop types.
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13C NMR Spectroscopy of “Arduengo-type” Carbenes and Their Derivatives
TL;DR: Density functional theory and molecular orbital theory have been employed for the study of these intriguing species and significant efforts have been made to better understand the unique properties associated with the free nucleophilic carbenes using a wide range of experimental techniques.
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Methylene: A study of the X̃ 3B1 and ã 1A1 states by photoelectron spectroscopy of CH−2 and CD−2
Doreen G. Leopold,Kermit K. Murray,Amy E. Stevens Miller,Amy E. Stevens Miller,W. C. Lineberger +4 more
TL;DR: In this article, a new flowing afterglow photoelectron spectrometer with improved energy resolution (11 meV) is presented for the CH2(X 3B1)+e−e−←CH−2 (X 2B1) transitions of the methylene and perdeuterated methylene anions, with an electron affinity of 0.652 ± 0.006 eV and a singlet-triplet splitting of 9.7± 0.09 kcal/mol.
Journal ArticleDOI
Methylene: a paradigm for computational quantum chemistry.
TL;DR: Each of the years 1960, 1970, 1972, and 1977 is of historical value in the unraveling of the structure and energetics of the CH2 molecule, methylene.
Journal ArticleDOI
Problematic Energy Differences between Cumulenes and Poly-ynes: Does This Point to a Systematic Improvement of Density Functional Theory?
TL;DR: In this paper, the relative energy separations of C3H4, C5H4 and C7H4 isomers were studied with three schemes: standard optimizations and energy determinations (CCSD(T)/cc-pVXZ/MP2/cc-PVTZ), heat of formation predictions via isodesmic and homodesmotic reactions (CCSCSD(Ts)/ccpVTZ//MP2/(cc-PsVTZ) and BHLYP functional analysis fitted to experimental data.