Combined Experimental and Theoretical Study on the Formation of the Elusive 2-Methyl-1-silacycloprop-2-enylidene Molecule under Single Collision Conditions via Reactions of the Silylidyne Radical (SiH; X2) with Allene (H2CCCH2; X1A1) and D4-Allene (D2CCCD2; X1A1)

Autor: Yang, T, Dangi, BB, Maksyutenko, P, Kaiser, RI, Bertels, LW, Head-Gordon, M

Publikováno v: Yang, T; Dangi, BB; Maksyutenko, P; Kaiser, RI; Bertels, LW; & Head-Gordon, M. (2015). Combined Experimental and Theoretical Study on the Formation of the Elusive 2-Methyl-1-silacycloprop-2-enylidene Molecule under Single Collision Conditions via Reactions of the Silylidyne Radical (SiH; X2) with Allene (H2CCCH2; X1A1) and D4-Allene (D2CCCD2; X1A1). Journal of Physical Chemistry A, 119(50), 12562-12578. doi: 10.1021/acs.jpca.5b09773. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/82n2q905

© 2015 American Chemical Society. The crossed molecular beam reactions of the ground-state silylidyne radical (SiH; X2) with allene (H2CCCH2; X1A1) and D4-allene (D2CCCD2; X1A1) were carried out at collision energies of 30 kJ mol-1. Electronic struc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______325::d10c21864c89d3489d03e12c07472976
http://www.escholarship.org/uc/item/82n2q905

Exploring the Limits of Second- and Third-Order Møller-Plesset Perturbation Theories for Noncovalent Interactions: Revisiting MP2.5 and Assessing the Importance of Regularization and Reference Orbitals.

Autor: Loipersberger M; Department of Chemistry, University of California, Berkeley, California 94720, United States., Bertels LW; Department of Chemistry, University of California, Berkeley, California 94720, United States., Lee J; Department of Chemistry, University of California, Berkeley, California 94720, United States., Head-Gordon M; Department of Chemistry, University of California, Berkeley, California 94720, United States.; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2021 Sep 14; Vol. 17 (9), pp. 5582-5599. Date of Electronic Publication: 2021 Aug 12.

Third-Order Møller-Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals.

Autor: Rettig A; Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States.; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States., Hait D; Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States.; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States., Bertels LW; Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States., Head-Gordon M; Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States.; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2020 Dec 08; Vol. 16 (12), pp. 7473-7489. Date of Electronic Publication: 2020 Nov 08.

Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma.

Autor: Lee J; College of Chemistry, University of California, Berkeley, California 94720, USA., Bertels LW; College of Chemistry, University of California, Berkeley, California 94720, USA., Small DW; College of Chemistry, University of California, Berkeley, California 94720, USA., Head-Gordon M; College of Chemistry, University of California, Berkeley, California 94720, USA.

Publikováno v: Physical review letters [Phys Rev Lett] 2019 Sep 13; Vol. 123 (11), pp. 113001.

A Combined Experimental and Theoretical Study on the Formation of the 2-Methyl-1-silacycloprop-2-enylidene Molecule via the Crossed Beam Reactions of the Silylidyne Radical (SiH; X(2)Π) with Methylacetylene (CH3CCH; X(1)A1) and D4-Methylacetylene (CD3CCD; X(1)A1).

Autor: Yang T; Department of Chemistry, University of Hawai'i at Manoa , Honolulu, Hawaii 96822, United States., Dangi BB; Department of Chemistry, University of Hawai'i at Manoa , Honolulu, Hawaii 96822, United States., Kaiser RI; Department of Chemistry, University of Hawai'i at Manoa , Honolulu, Hawaii 96822, United States., Bertels LW; Department of Chemistry, University of California, Berkeley , Berkeley, California 94720, United States., Head-Gordon M; Department of Chemistry, University of California, Berkeley , Berkeley, California 94720, United States.

Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2016 Jul 14; Vol. 120 (27), pp. 4872-83. Date of Electronic Publication: 2016 Feb 19.