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Sunday, August 2, 2020 | History

4 edition of A correlated ab initio study of linear carbon-chain radicals C(sub n)H (n=2-7) found in the catalog.

A correlated ab initio study of linear carbon-chain radicals C(sub n)H (n=2-7)

A correlated ab initio study of linear carbon-chain radicals C(sub n)H (n=2-7)

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Published by National Aeronautics and Space Administration, National Technical Information Service, distributor in [Washington, DC, Springfield, Va .
Written in English

    Subjects:
  • Carbon,
  • Radicals,
  • Dipole moments,
  • Molecular clouds,
  • Ground state

  • Edition Notes

    StatementDavid E. Woon.
    Series[NASA contractor report] -- NASA-CR-204873., NASA contractor report -- NASA CR-204873.
    ContributionsUnited States. National Aeronautics and Space Administration.
    The Physical Object
    FormatMicroform
    Pagination1 v.
    ID Numbers
    Open LibraryOL17822394M
    OCLC/WorldCa38922051

    "Ab Initio Study of a Linear of Chain of H Atoms Using Different Orbitals for Different Spin" Kertesz, M.; "Spin Crossover of Spiro-Biphenalenyl Neutral Radical Molecular Conductors" Huang, J.; "Linear Carbon Chain in the Interior of a Single-Walled Carbon Nanotube” V. Zólyomi, V.; Rusznyák, A.; Kürti,J.; Yang, S.; Kertesz, M. @article{osti_, title = {An ab initio CASSCF study of the Ho + NOCl reaction}, author = {Marquez, A and Anguiano, J and Sanz, J F}, abstractNote = {A theoretical open-shell study of the chlorine abstraction process occurring in the reaction between hydroxyl radical and nitrosyl chloride has been carried out. Fully optimized geometries were obtained from complete active space.

    Abstract The oxidation of carbon monoxide by ClO radicals was studied by ab initio molecular orbital theory calculations. Geometry optimizations and vibrational frequencies were computed using two methods: Moller-Plesset second-order perturbation theory (MP2), and quadratic configuration interaction in the space of single and double excitations (QCISD). @article{osti_, title = {Is interstellar detection of higher members of the linear radicals CnCH and CnN feasible}, author = {Pauzat, F and Ellinger, Y and Mclean, A D}, abstractNote = {Rotational constants and dipole moments for linear-chain radicals CnCH and CnN are estimated using a combinatiaon of ab initio molecular orbital calculations and observed data on the starting members of.

    Microwave spectroscopy of the carbon chain radical C llH M.C. McCarthy a,b, M.J. Travers a,b, p. Kalmus b, C.A. Gottlieb h, p. Thaddeus a,b Detection of this highly unsaturated reactive carbon chain establishes that linear radicals containing no ab initio calculation has . P. Botschwina, M. E. Sanz, M. C. McCarthy and P. Thaddeus Ab initio theory and rotational spectra of linear carbon chains SiC n S J. Chem. Phys. , () P. Botschwina A coupled cluster study of linear C 7: no evidence of floppiness Chem. Phys. Lett. , () P. Botschwina and C. Puzzarini.


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A correlated ab initio study of linear carbon-chain radicals C(sub n)H (n=2-7) Download PDF EPUB FB2

ELSEVIER 29 September Chemical Physics Letters () CHEMICAL PHYSICS LETTERS A correlated ab initio study of linear carbon-chain radicals C nH (n= ) David E. Woon t Molecular Research Institute, Page Mill Road, Palo Alto, CAUSA Received 12 June ; in final form 24 July Abstract Linear carbon-chain radicals CnH for n = have Cited by:   A correlated ab initio study of linear carbon-chain radicals CnH (n = ).

Linear carbon-chain radicals CnH for n = have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T).

Equilibrium structures, rotational constants, and dipole moments are reported and compared with Cited by: Get this from a library. A correlated ab initio study of linear carbon-chain radicals C(sub n)H (n=).

[David E Woon; United States. National Aeronautics and Space Administration.]. A correlated ab initio study of linear carbon-chain radicals C n H (n = 2−7) Author Abstract. Linear carbon-chain radicals C n H for n = 2−7 have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T).

Equilibrium structures, rotational constants, and dipole moments are Cited by: A Correlated Ab Initio Study of Linear Carbon-Chain Radicals C(sub n)H (n=) By David E.

Woon. Abstract. Linear carbon-chain radicals C(sub n) H for n = have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T).

Equilibrium structures, rotational constants, and dipole moments Author: David E. Woon. Linear carbon-chain radicals C n H for n = have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T).

Equilibrium structures, rotational constants, and dipole moments are reported and compared with available experimental data. The ground state of the even- n series changes from 2Σ + to 2Π as. Linear carbon-chain radicals CnH for n = have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T).

Equilibrium structures, rotational constants, and dipole moments are reported and compared with available experimental data. A correlated ab initio study of linear carbon-chain radicals C.H (n= ) David E. Woon Molecular Research Institute, Page Mill Road, Palo Alto.

CAUSA Received 12 June ; in final form 24 July Abstract Linear carbon-chain radicals CnH for n = have been studied with correlation consistent valence and core-valence. Observation of the C 2 H radical using (1 + 2) REMPI via the B̃2A′←X̃2Σ+ transition. Ab initio molecular orbital studies on the structure, energies, and photodissociation of the electronic excited states of C2H.

A correlated ab initio study of linear carbon-chain radicals CnH (n = 2−7). Chemical Physics Letters( The principal focus of this volume is to illustrate the level of accuracy currently achievable by ab initio quantum chemical calculations.

While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated properties with experiment. This focus is similar to the one taken in a book, Comparison of Ab Initio Quantum Chemistry with Experiment for. Ab initio molecular orbital theory with minimal (STO-3G) and split-valence (G) basis sets has been used to study ethylenedione (O=C=C=O) at the real and complex single determinant and.

Zapata-Rivera, J.; Calzado, C.J. Light-Induced Control of the Spin Distribution on Cu–Dithiolene Complexes: A Correlated Ab Initio Study.

Molecules24, AMA Style. Other molecules in the C 3 H family, C 2 H and C 3 H 2, do not significantly contribute to the production of carbon-chain molecules, rather forming endpoints in this process.

The production of C 2 H and C 3 H 2 essentially inhibits larger carbon-chain molecule formation, since neither they nor the products of their destruction are recycled into. The electronic spectrum of a nonlinear carbon chain radical C4H4+ was observed after mass-selective deposition in a 6 K neon matrix.

The corresponding gas-phase spectra of C4H4+ and C4D4+ have. Our spectroscopic study concerns the far infrared spectra of iso, anti and gauche propyl cyanide isomers. The equilibrium structures and the potential energy surfaces are calculated using explicitly correlated cluster ab initio methods (CCSD(T)-F12) and a variational procedure designed for non-rigid species and large amplitude motions.

Accurate. ., A combined crossed molecular beam and ab initio investigation of C 2 and C 3 elementary reactions with unsaturated hydrocarbons–Pathways to hydrogen deficient hydrocarbon radicals in combustion flames.

Faraday Discuss. 51 – 66, discussion – (). Abstract. Electronic correlation effects, perhaps even more so than large system sizes, have long captivated electronic structure theorists. In this chapter, we seek to tackle both challenges simultaneously, detailing and demonstrating a linear-scaling implementation of an efficacious ab initio method for strongly-correlated materials.

molecular orbital calculations using a (valence) double-ζ pseudopotential basis set (DZP) with (MP2, QCISD) and without (SCF) the inclusion of electron correlation predict that the transition states (12–14) involved in homolytic (1,2)-translocation reactions of silyl (SiH), germyl (GeH) and stannyl (SnH) groups be.

"A correlated ab initio study of linear carbon-chain radicals CnH (n=)." D. Woon, Chem. Phys. Lett. 45 (). Linear carbon-chain radicals CnH for n= were studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T).

Equilibrium. DeepDyve is the largest online rental service for scholarly research with thousands of academic publications available at your fingertips. Ab initio conformational study of caffeic acid E. VanBesiena, M.P.M. Marquesb,c,* aDep. Chemie, Katholieke Univ.

Leuven, Heverlee, Belgium bUnidade I&D “Quı ´mica-Fısica Molecular”, Universidade de Coimbra, Coimbra, Portugal cDep. Bioquı´mica, Faculdade de Cieˆncias e Tecnologia, Universidade de Coimbra, Coimbra, Portugal.Sequential Bond Energies of Fe + (CO 2) n, n = 1−5, Determined by Threshold Collision-Induced Dissociation and ab Initio Theory P.

B. Armentrout Hideya Koizumi.Computational Study of Carbon Radicals: C 9 H 9 and HC n O. Roger Wong, M.S. Construction and Characterization of an Infrared Laser Spectrometer for Free Radicals. Dong Xu, M.S. Ab Initio Study of The Torsional Motion in Tolane; Claudia L.

Parker, Ph.D. Ab Initio and Spectroscopic Examination of Butadienyl Free Radicals. Haibo.