Ralph Jaquet

Schriftenverzeichnis:

/ 1 / Ab initio study, including electron correlation, of the electronic structures, the dipole moments, the static polarizabilities and of the harmonic force fields of H$$₂CO, H$$₂CS and H$$₂SiO R. Jaquet, W. Kutzelnigg and V. Staemmler Theoret. Chim. Acta 54 (1980) 205

/ 2 / Quantenchemische Berechnung der Struktur kleiner Radikale V. Staemmler und R. Jaquet Fresenius Z. Anal. Chem. 304 (1980) 279

/ 3 / CEPA calculations for rotation barriers about CC double bonds: ethylene, allene and methylene-cyclopropane V. Staemmler and R. Jaquet in: J. Hinze (ed. ) Molecular structur and energy scrambling, Plenum Press, New York 1981

/ 4 / CEPA calculations on open shell molecules. I. Outline of the method V. Staemmler and R. Jaquet Theoret. Chim. Acta 59 (1981) 487

/ 5 / CEPA calculations on open shell molecules. II. Singlet-triplet energy splitting in $\pi 2$ configurations of diatomic molecules V. Staemmler and R. Jaquet Theoret. Chim. Acta 59 (1981) 501

/ 6 / CEPA calculations on open shell molecules. III. Potential curves for the six lowest excited states of He$$₂ in the vicinity of their equilibrium distances J. Wasilewski, V. Staemmler and R. Jaquet Theoret. Chim. Acta 59 (1981) 517

/ 7 / CEPA calculations on open shell molecules. IV. Electron correlation effects in B$$₁ Rydberg states of H$$₂O V. Staemmler, R. Jaquet and M. Jungen J. Chem. Phys. 74 (1981) 1285

/ 8/ CEPA calculations of potential energy surfaces for open shell systems. I. The reaction of O$(3P)$ with H$$₂(¹Σ_g⁺) R. Jaquet and V. Staemmler Chem. Phys. 59 (1981) 373

/ 9/ CEPA calculations of potential energy surfaces of open-shell systems. II. The reaction of C$+$ ions with molecular hydrogen R. Jaquet and V. Staemmler Chem. Phys. 68 (1982) 479

/10/ CEPA calculations of potential energy surfaces for open-shell systems. III. Van der Waals interaction between O$(3P)$ and He$(1S)$ V. Staemmler and R. Jaquet Chem. Phys. 92 (1985) 141

/11/ Quantum mechanical rate constants via path integrals. I. Diffusion of hydrogen atoms on a W(100) surface R. Jaquet and W. H. Miller J. Phys. Chem. 89 (1985) 2139

/12/ CEPA calculations of potential energy surfaces of open-shell systems. IV. The van der Waals reaction O$$₂(³Σ_g-) + He R. Jaquet and V. Staemmler Chem. Phys. 101 (1986) 243

/13/ Quantum dynamics of inelastic and reactive processes of molecules and atoms R. Jaquet in: Overview of Cyber 205 projects in Bochum, Ed. : H. Ehlich, Bochum (1986)

/14/ Investigations with the finite element method: I. The collinear X + YZ (X, Y, Z=H, D, Mu) reaction R. Jaquet Theoret. Chim. Acta, 71 (1987) 425

/15/ Investigations with the finite element method: The collinear H+H$$₂ and F+H$$₂ reaction R. Jaquet in: Proceedings of the 1986 Conferences on Supercomputers and Applications, Ed. : H. Ehlich, K. H. Schlo\3er, B. Wojcieszynski, Bochum (1987)

/16/ Investigations with the finite element method: II. The collinear F+H$$₂ reaction R. Jaquet Chem. Phys., 118 (1987) 17

/17/ Untersuchungen zur Dynamik chemischer Elementarprozesse R. Jaquet Habilitationsschrift (1987), Universität-GH-Siegen Verlag Shaker, Aachen 1992

/18/ Investigations with the finite element method: III. The collinear H+H$$₂, F+H$$₂ and Ne+H$$₂⁺ reaction R. Jaquet NATO-Workshop on 'Supercomputer algorithms for reactivity, dynamics and kinetics of small molecules', Ed. : A. Lagana, Perugia, Italy (1988), Reidel

/19/ Theoretical study of the reaction Ne + H$$₂⁺ --> NeH$+$ + H in the $2A\text{'}$ ground state J. Urban, R. Jaquet, V. Staemmler Int. J. Quant. Chem., 38 (1990) 339

/20/ Application of the finite element method to eigenvalue problems. I. One dimensional elements using optimized elements R. Jaquet Comp. Phys. Communication, 58 (1990) 257

/21/ Excitation of fine structure transitions of C in collisions with ortho- and para-H$$₂. K. Schröder, V. Staemmler, R. Jaquet, M. D. Smith and D. Flower J. Phys. B: At. Mol. Opt. Phys., 24 (1991) 2487

/22/ The reaction Ne + H$$₂⁺(v=0, 1, 2, 3, 4) --> NeH$+$ + H: 3D potential energy surface and quasiclassical trajectory calculations J. Urban, V. Klimo, R. Jaquet, V. Staemmler Z. f. Phys. D, 21 (1991) 329

/23/ Excitation of fine structure transitions of O$(3P$_J) in collisions with ortho- and para-H$$₂ R. Jaquet, V. Staemmler, M. D. Smith and D. R. Flower J. Phys. B: At. Mol. Opt. Phys., 25 (1992) 285

/24/ The S-matrix version of the Hulthén-Kohn variational principle for quantum scattering: Comparison between conventional and finite element basis sets R. Jaquet and U. Schnupf Chem. Phys., 165 (1992) 287

/25/ Fit of the potential energy surface for the reaction Ne + H$$₂⁺ --> NeH$+$ + H using three different functional forms P. Pendergast, J. M. Heck, E. F. Hayes and R. Jaquet J. Chem. Phys., 98 (1993) 4543

/26/ Resonances in inelastic collisions: Decay widths and evolution of nodal patterns for resonance states. B. Mirbach, H. J. Korsch and R. Jaquet Z. f. Phys. D, 29 (1994) 183

/27/ Ab initio investigations of the bound rovibrational levels of NeH$$₂⁺, NeHD$+$, and NeD$$₂⁺ R. Jaquet Theoret. Chim. Acta, 88 (1994) 217

/28/ Potential energy surface of the H$$₃⁺ ground state in the neighbourhood of the minimum with microhartree accuracy R. Röhse, W. Kutzelnigg, R. Jaquet and W. Klopper J. Chem. Phys., 101 (1994) 2231

/29/ The S-matrix version of the Hulthén-Kohn variational principle for quantum scattering: Finite element calculations for state to state reaction probabilities R. Jaquet and J. Gribkova Theoret. Chim. Acta, 89 (1994) 363

/30/ Rovibrational energy levels and transitions for H$$₃⁺ computed from a new highly accurate potential energy surface R. Jaquet and R. Röhse Mol. Physics, 84 (1995) 291

/31/ The S-matrix version of the Hulthén-Kohn variational principle for quantum reactive scattering using finite elements: Concepts, discretizations and internal basis sets R. Jaquet, A. Kumpf and M. Heinen J. Chem. Soc. Faraday Trans., 93 (1997) 1027

/32/ Sub-microhartree accuracy potential surface for H$$₃⁺ including adiabatic and relativistic effects I. Calculation of the potential points W. Cencek, J. Rychlewski, R. Jaquet and W. Kutzelnigg J. Chem. Phys., 108 (1998) 2831

/33/ Sub-microhartree accuracy potential surface for H$$₃⁺ including adiabatic and relativistic effects II. Rovibrational analysis for H$$₃⁺ and D$$₃⁺ R. Jaquet, W. Cencek, J. Rychlewski and W. Kutzelnigg J. Chem. Phys., 108 (1998) 2837

/34/ The heart specific troponin I N-terminus - interaction with cardiac troponin C investigated by computer simulations and $31$P-NMR spectroscopy K. Jaquet, L. Lohmann, M. Czisch, T. Holak, J. Gulati and R. Jaquet Biochemistry, xx (1998) xx (accepted)

/35/ Interpolation/fitting of potential energy surfaces: Concepts, recipes and applications R. Jaquet Lecture Notes in Chemistry, xx (1998) xx (eingereicht)

/36/ Studies of the pyramidal inversion of sulphonium and selenonium compounds R. Jaquet, J. Michaelis and H. C. Uzer J. Am. Chem. Soc., xx (1998) xx (wird eingereicht)

/37/ Microwave rotational spectra of the deuterated 1, 2, 3-trifluorbenzenes, a molecular beam microwave fourier transform study, combined with quantum chemical calculations U. Wolschendorf, R. Jaquet and D. H. Sutter Z. Naturforsch., xx (1998) xx (wird eingereicht)

Folgende Forschungsprojekte sind in Arbeit:

/38/ Wavepacket investigations of the ion-molecule reactions Ne + H$$₂⁺ and H + H$$₂⁺ M. Heinen and R. Jaquet Zusammenarbeit mit der Theoretischen Chemie in Leiden (Niederlande):

/39/ Investigation of resonances in the ion-molecule reaction Ne + H$$₂⁺ M. Heinen, R. Jaquet and G. Kroes Zusammenarbeit mit der Theoretischen Chemie in Bochum:

/40/ Investigation of the vibrational spectra of the isotopomers of H$$₃⁺ and calculation of adiabatic coupling coefficients R. Jaquet and R. Röhse

/41/ CEPA calculations of potential energy surfaces. V. The interaction of HCl and CO R. Jaquet and V. Staemmler Zusammenarbeit mit der Theoretischen Chemie in Posen (Polen):

/42/ High level spectroscopic investigations of HD$$₂⁺ and DH$$₂⁺ including adiabatic and relativistic effects R. Jaquet and W. Cencek Zusammenarbeit mit der Theoretischen Physik in Kaiserslautern:

/43/ Resonances in inelastic collisions: II. Nodal patterns for resonance states in case of strong couplings. R. Jaquet, B. Mirbach and H. J. Korsch Zusammenarbeit mit der Theoretischen Chemie in Aarhus (Dänemark) und Brasilia (Brasilien):

/44/ Calculation of the rovibrational spectrum of NeH$$₂⁺ using hyperspherical coordinates R. Jaquet, S. Neto, S. Padkjaer and J. Linderberg Projekte mit eigenen Doktoranden in Siegen:

/45/ Application of the finite element method to eigenvalue problems using optimized grids. II. Two dimensional model problems III. Three dimensional model problems M. Heinen and R. Jaquet

/46/ Investigations with the finite element method: The reaction Ne + H$$₂⁺(v=0, 1, 2, 3, 4) --> NeH$+$ + H. II. Three dimensional scattering processes A. Kumpf and R. Jaquet

/47/ Quantum mechanical rate constants via path integrals. II. Influence of W(100) surface phonons on the hydrogen atom diffusion III. Diffusion of hydrogen atoms on a W(110) surface IV. Reaction of hydrogen molecules on a W(100) surface R. Jaquet Zusammenarbeit mit der Physikalischen Chemie in Kiel:

/48/ Theoretical investigations of the quadrupol coupling constants of urea. Comparison between experiment and theory. R. Jaquet Zusammenarbeit mit der Physiologischen Chemie in Bochum:

/49/ Strukturuntersuchungen an regulatorischen Proteinen. Quantenchemische Untersuchungen zu ''Phosphat-GruppenWechselwirkungen mit Aminosäuren K. Jaquet and R. Jaquet