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Results: 1 to 20 of 281

1.

The extent of non-Born-Oppenheimer coupling in the reaction of Cl(2P) with para-H2.

Wang X, Dong W, Xiao C, Che L, Ren Z, Dai D, Wang X, Casavecchia P, Yang X, Jiang B, Xie D, Sun Z, Lee SY, Zhang DH, Werner HJ, Alexander MH.

Science. 2008 Oct 24;322(5901):573-6. doi: 10.1126/science.1163195.

PMID:
18948537
[PubMed]
Free Article
2.

Theoretical study of the validity of the Born-Oppenheimer approximation in the Cl + H2 --> HCl + H reaction.

Alexander MH, Capecchi G, Werner HJ.

Science. 2002 Apr 26;296(5568):715-8.

PMID:
11976448
[PubMed]
Free Article
3.

Evidence for excited spin-orbit state reaction dynamics in F+H2: theory and experiment.

Lique F, Alexander MH, Li G, Werner HJ, Nizkorodov SA, Harper WW, Nesbitt DJ.

J Chem Phys. 2008 Feb 28;128(8):084313. doi: 10.1063/1.2831412.

PMID:
18315052
[PubMed]
4.

Breakdown of the Born-Oppenheimer approximation in the F+ o-D2 -> DF + D reaction.

Che L, Ren Z, Wang X, Dong W, Dai D, Wang X, Zhang DH, Yang X, Sheng L, Li G, Werner HJ, Lique F, Alexander MH.

Science. 2007 Aug 24;317(5841):1061-4.

PMID:
17717180
[PubMed]
Free Article
5.

Differential cross sections from quantum calculations on coupled Ab initio potential energy surfaces and scattering experiments for Cl(2P)+H2 reactions.

Balucani N, Skouteris D, Cartechini L, Capozza G, Segoloni E, Casavecchia P, Alexander MH, Capecchi G, Werner HJ.

Phys Rev Lett. 2003 Jul 4;91(1):013201. Epub 2003 Jul 3.

PMID:
12906538
[PubMed]
6.

Details and consequences of the nonadiabatic coupling in the Cl(2P) + H2 reaction.

Alexander MH, Capecchi G, Werner HJ.

Faraday Discuss. 2004;127:59-72.

PMID:
15471340
[PubMed]
7.

High-resolution millimeter wave spectroscopy and multichannel quantum defect theory of the hyperfine structure in high Rydberg states of molecular hydrogen H2.

Osterwalder A, Wüest A, Merkt F, Jungen Ch.

J Chem Phys. 2004 Dec 15;121(23):11810-38. Erratum in: J Chem Phys. 2005 Feb 22;122(8):089901.

PMID:
15634145
[PubMed]
8.
9.

Dynamical resonances in the fluorine atom reaction with the hydrogen molecule.

Yang X, Zhang DH.

Acc Chem Res. 2008 Aug;41(8):981-9. doi: 10.1021/ar700258g.

PMID:
18710199
[PubMed]
10.

Time-dependent wavepacket investigation of state-to-state reactive scattering of Cl with para-H(2) including the open-shell character of the Cl atom.

Sun Z, Zhang DH, Alexander MH.

J Chem Phys. 2010 Jan 21;132(3):034308. doi: 10.1063/1.3290946.

PMID:
20095740
[PubMed]
11.

Excited electronic states and nonadiabatic effects in contemporary chemical dynamics.

Mahapatra S.

Acc Chem Res. 2009 Aug 18;42(8):1004-15. doi: 10.1021/ar800186s.

PMID:
19456094
[PubMed]
12.

A quantum chemistry study of the Cl atom reaction with formaldehyde.

Gruber-Stadler M, Mühlhäuser M, Sellevåg SR, Nielsen CJ.

J Phys Chem A. 2008 Jan 10;112(1):9-22. Epub 2007 Dec 11.

PMID:
18069803
[PubMed - indexed for MEDLINE]
13.

Communication: non-adiabatic coupling and resonances in the F + H2 reaction at low energies.

Lique F, Li G, Werner HJ, Alexander MH.

J Chem Phys. 2011 Jun 21;134(23):231101. doi: 10.1063/1.3603453.

PMID:
21702542
[PubMed]
14.

New ab initio potential energy surfaces for the F+ H2 reaction.

Li G, Werner HJ, Lique F, Alexander MH.

J Chem Phys. 2007 Nov 7;127(17):174302.

PMID:
17994813
[PubMed]
15.

Ab initio treatment of the chemical reaction precursor complex Br(2P)-HCN. 2. Bound-state calculations and infrared spectra.

Fishchuk AV, Merritt JM, Groenenboom GC, Avoird Av.

J Phys Chem A. 2007 Aug 9;111(31):7270-81. Epub 2007 Jun 14.

PMID:
17567109
[PubMed]
16.

Six-dimensional dynamics study of reactive and non reactive scattering of H(2) from Cu(111) using a chemically accurate potential energy surface.

Díaz C, Olsen RA, Auerbach DJ, Kroes GJ.

Phys Chem Chem Phys. 2010 Jun 28;12(24):6499-519. doi: 10.1039/c001956a. Epub 2010 May 15.

PMID:
20473432
[PubMed]
17.

Nonadiabatic interactions in the Cl + H2 reaction probed by ClH2- and ClD2- photoelectron imaging.

Garand E, Zhou J, Manolopoulos DE, Alexander MH, Neumark DM.

Science. 2008 Jan 4;319(5859):72-5. doi: 10.1126/science.1150602.

PMID:
18174436
[PubMed]
Free Article
18.

Ab initio treatment of the chemical reaction precursor complex Br(2P)-HCN. 1. Adiabatic and diabatic potential surfaces.

Fishchuk AV, Merritt JM, van der Avoird A.

J Phys Chem A. 2007 Aug 9;111(31):7262-9. Epub 2007 Jun 14.

PMID:
17567108
[PubMed]
19.

Molecular spectroscopy beyond the born-oppenheimer approximation: a computational study of the CF(3)O and CF(3)S radicals.

Marenich AV, Boggs JE.

J Phys Chem A. 2007 Nov 8;111(44):11214-20. Epub 2007 May 1.

PMID:
17469808
[PubMed]
20.

van der waals interactions in the Cl + HD reaction

Skouteris D, Manolopoulos DE, Bian W, Werner HJ, Lai LH, Liu K.

Science. 1999 Nov 26;286(5445):1713-6.

PMID:
10576733
[PubMed - as supplied by publisher]
Free Article

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