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1

Nonadiabatic investigations of ro-vibrational frequencies within the systems , H 2 , and prospects for : use of distance-dependent effective masses

Jaquet, Ralph, Khoma, Mykhaylo V.

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 874 KB

english, 2012

2

Investigation of the highest bound ro-vibrational states of H +3 , DH +2 , HD +2 , D +3 , and T +3 : use of a non-direct product basis to compute the highest allowed J > 0 states

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 437 KB

english, 2013

3

Charakterisierung nichtstatistischer dynamischer Effekte in der Cyclisierung von Eninallenen mittels kinetischer Isotopeneffekte

Michael Schmittel, Chandrasekhar Vavilala, Ralph Jaquet

Journal:

Angewandte Chemie

Year:

2007

Language:

german

File:

PDF, 150 KB

german, 2007

4

Elucidation of Nonstatistical Dynamic Effects in the Cyclization of Enyne Allenes by Means of Kinetic Isotope Effects

Michael Schmittel, Chandrasekhar Vavilala, Ralph Jaquet

Journal:

Angewandte Chemie International Edition

Year:

2007

Language:

english

File:

PDF, 150 KB

english, 2007

5

Application of the finite element method to eigenvalue problems I. One dimensional calculations using optimized elements

Journal:

Computer Physics Communications

Year:

1990

Language:

english

File:

PDF, 963 KB

english, 1990

6

Cepa calculations of potential energy surfaces for open-shell systems. I. The reaction of O(3P) with H2(1Σg+)

Ralph Jaquet, Volker Staemmler

Journal:

Chemical Physics

Year:

1981

Language:

english

File:

PDF, 1.01 MB

english, 1981

7

CEPA calculations of potential energy surfaces for open-shell systems.: III. Van der Waals interaction between O(3P) and He(1S)

Volker Staemmler, Ralph Jaquet

Journal:

Chemical Physics

Year:

1985

Language:

english

File:

PDF, 1.20 MB

english, 1985

8

Non-adiabatic theory in terms of a single potential energy surface. The vibration–rotation levels of and

Ralph Jaquet, Werner Kutzelnigg

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 230 KB

english, 2008

9

First-principles rovibrational analysis of the H3+-molecule

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2002

Language:

english

File:

PDF, 875 KB

english, 2002

10

Investigations with the finite element method on the Cyber 205

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1987

Language:

english

File:

PDF, 1.05 MB

english, 1987

11

Ab initioStudy, Including Electron Correlation, of the Electronic Structures, the Dipole Moments, the Static Polarizabilities and of the Harmonic Fields of H2CO, H2CS and H2SiO

Ralph Jaquet, Werner Kutzelnig, Volker Staemmler

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1980

File:

PDF, 21 KB

1980

12

Ab initiostudy, including electron correlation, of the electronic structures, the dipole moments, the static polarizabilities and of the harmonic force fields of H2CO, H2CS and H2SiO

Ralph Jaquet, Werner Kutzelnigg, Volker Staemmler

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1980

Language:

english

File:

PDF, 1.02 MB

english, 1980

13

CEPA calculations on open-shell molecules. II. Singlet-triplet energy splitting in π2configurations of diatomic molecules

Volker Staemmler, Ralph Jaquet

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1981

Language:

english

File:

PDF, 722 KB

english, 1981

14

CEPA calculations on open-shell molecules. III. Potential curves for the six lowest excited states of He2in the vicinity of their equilibrium distances

Jan Wasilewski, Volker Staemmler, Ralph Jaquet

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1981

Language:

english

File:

PDF, 532 KB

english, 1981

15

CEPA calculations on open-shell molecules. I. Outline of the method

Volker Staemmler, Ralph Jaquet

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1981

Language:

english

File:

PDF, 716 KB

english, 1981

16

Ab initioinvestigations of the bound rovibrational levels of NeH2+, NeHD+, and NeD2+

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1994

Language:

english

File:

PDF, 787 KB

english, 1994

17

The S-matrix version of the Hulthén-Kohn variational principle for quantum scattering: Finite element calculations for state-to-state reaction probabilities

Ralph Jaquet, Julia Gribkova

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1994

Language:

english

File:

PDF, 624 KB

english, 1994

18

CEPA calculations on open-shell molecules. I. Outline of the method

Volker Staemmler, Ralph Jaquet

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1981

Language:

english

File:

PDF, 716 KB

english, 1981

19

CEPA calculations on open-shell molecules. III. Potential curves for the six lowest excited states of He2in the vicinity of their equilibrium distances

Jan Wasilewski, Volker Staemmler, Ralph Jaquet

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1981

Language:

english

File:

PDF, 532 KB

english, 1981

20

CEPA calculations on open-shell molecules. II. Singlet-triplet energy splitting in π2configurations of diatomic molecules

Volker Staemmler, Ralph Jaquet

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1981

Language:

english

File:

PDF, 722 KB

english, 1981

21

Spectroscopy of H3+with energies above the barrier to linearity: rovibrational transitions in the range of 10,000–14,000 cm−1

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2010

Language:

english

File:

PDF, 513 KB

english, 2010

22

CEPA Calculations of potential energy surfaces for open-shell systems. II. The reaction of C+ Ions with molecular hydrogen

Ralph Jaquet, Volker Staemmler

Journal:

Chemical Physics

Year:

1982

Language:

english

File:

PDF, 890 KB

english, 1982

23

Investigations with the finite element method. II. The collinear F + H2 reaction

Journal:

Chemical Physics

Year:

1987

Language:

english

File:

PDF, 575 KB

english, 1987

24

The influence of non-adiabaticity on the nuclear motion in the H3+ molecule

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 429 KB

english, 1999

25

A model for the function of the bisphosphorylated heart-specific troponin-I N-terminus

Kornelia Jaquet, Karin Lohmann, Thaddäus Holak, Michael Czisch, Jagdish Gulati, Ralph Jaquet

Journal:

Journal of Muscle Research and Cell Motility

Year:

1998

Language:

english

File:

PDF, 238 KB

english, 1998

26

A systematic investigation of the ground state potential energy surface of H[sub 3][sup +]

Jaquet, Ralph, Khoma, Mykhaylo V.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 986 KB

english, 2012

27

Using a Nondirect Product Basis to Compute J > 0 Rovibrational States of H 3+

Jaquet, Ralph, Carrington, Tucker

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 279 KB

english, 2013

28

Rovibrational energy levels and transitions for H 3+ computed from a new highly accurate potential energy surface

Jaquet, Ralph, Röhse, Robert

Journal:

Molecular Physics

Year:

1995

Language:

english

File:

PDF, 849 KB

english, 1995

29

Reactive scattering for H++ H2: non-Born-Oppenheimer classical investigation

Wang, Jian-Yu, Li, Yan-Chun, Wang, De-Quan, Huang, Xu-Ri, Jaquet, Ralph

Journal:

The European Physical Journal D / Atomic, Molecular, Optical and Plasma Physics

Year:

2013

Language:

english

File:

PDF, 946 KB

english, 2013

30

Reactive scattering for D−+ D2(v = 0−1,j = 0−8): quantum and classical trajectory investigation

De-Quan Wang,Ralph Jaquet,Xu-Ri Huang

Journal:

The European Physical Journal D / Atomic, Molecular, Optical and Plasma Physics

Year:

2014

Language:

english

File:

PDF, 3.46 MB

english, 2014

31

Reactive Scattering for Different Isotopologues of the H 3– System: Comparison of Different Potential Energy Surfaces

Wang, Dequan, Jaquet, Ralph

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 3.47 MB

english, 2013

32

Time-Dependent Reactive Scattering of the H - + H 2 ↔ H 2 + H - System †

Jaquet, Ralph, Heinen, Martin

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 491 KB

english, 2001

33

Time-Dependent Reactive Scattering for the System H - + D 2 ↔ HD + D - and Comparison with H - + H 2 ↔ H 2 + H -

Morari, Cristian, Jaquet, Ralph

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 505 KB

english, 2005

34

Fluoro-Ene Reaction Versus [2+2] Cycloaddition in the Thermal C 2 -C 6 Cyclization of Enyne-Allenes: An Experimental and Theoretical Investigation

Cinar, M. Emin, Vavilala, Chandrasekhar, Jaquet, Ralph, Bats, Jan W., Schmittel, Michael

Journal:

European Journal of Organic Chemistry

Year:

2014

Language:

english

File:

PDF, 606 KB

english, 2014

35

S-matrix version of the Hulthe´n–Kohn variational principle for quantum reactive scattering using finite elements Concepts, discretizations and internal basis sets

Jaquet, Ralph, Kumpf, Andreas, Heinen, Martin

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1997

Language:

english

File:

PDF, 702 KB

english, 1997

36

Sub-microhartree accuracy potential energy surface for H[sub 3][sup +] including adiabatic and relativistic effects. II. Rovibrational analysis for H[sub 3][sup +] and D[sub 3][sup +]

Jaquet, Ralph, Cencek, Wojciech, Kutzelnigg, Werner, Rychlewski, Jacek

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 418 KB

english, 1998

37

Sub-microhartree accuracy potential energy surface for H[sub 3][sup +] including adiabatic and relativistic effects. I. Calculation of the potential points

Cencek, Wojciech, Rychlewski, Jacek, Jaquet, Ralph, Kutzelnigg, Werner

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 348 KB

english, 1998

38

Potential energy surface of the H+3 ground state in the neighborhood of the minimum with microhartree accuracy and vibrational frequencies derived from it

Röhse, Robert, Kutzelnigg, Werner, Jaquet, Ralph, Klopper, Wim

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.21 MB

english, 1994

39

Fit of the potential energy surface for the reaction Ne+H2+→NeH++H using three different functional forms

Pendergast, Phil, Heck, John M., Hayes, Edward F., Jaquet, Ralph

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 604 KB

english, 1993

40

Reactive scattering for H− + HD and D− + HD: classical trajectory investigation

Wang, De-Quan, Jaquet, Ralph, Huang, Xu-Ri

Journal:

The European Physical Journal D / Atomic, Molecular, Optical and Plasma Physics

Year:

2015

Language:

english

File:

PDF, 1.03 MB

english, 2015

41

Rovibrational energy levels of H[sub 3][sup +] with energies above the barrier to linearity

Bachorz, Rafał A., Cencek, Wojciech, Jaquet, Ralph, Komasa, Jacek

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 309 KB

english, 2009

42

Quantum mechanical rate constants via path integrals: diffusion of hydrogen atoms on a tungsten(100) surface

Jaquet, Ralph, Miller, William H.

Journal:

Journal of Physical Chemistry

Year:

1985

Language:

english

File:

PDF, 682 KB

english, 1985

43

ChemInform Abstract: Fluoro-Ene Reaction versus [2 + 2] Cycloaddition in the Thermal C 2 -C 6 Cyclization of Enyne-Allenes: An Experimental and Theoretical Investigation.

Cinar, M. Emin, Vavilala, Chandrasekhar, Jaquet, Ralph, Bats, Jan W., Schmittel, Michael

Journal:

Year:

2015

File:

PDF, 16 KB

2015

44

Investigation of Nonadiabatic Effects for the Vibrational Spectrum of a Triatomic Molecule: The Use of a Single Potential Energy Surface with Distance-Dependent Masses for H 3+

Jaquet, Ralph, Khoma, Mykhaylo V.

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 2.92 MB

english, 2017

45

The kinetic energy operator for distance-dependent effective nuclear masses: Derivation for a triatomic molecule

Khoma, Mykhaylo, Jaquet, Ralph

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.09 MB

english, 2017

46

Investigation of non-adiabatic effects for the ro-vibrational spectrum of H 3+ : the use of a single potential energy surface with geometry-dependent nuclear masses

Jaquet, Ralph, Khoma, Mykhaylo V.

Journal:

Molecular Physics

Year:

2018

Language:

english

File:

PDF, 1.10 MB

english, 2018

47

A perturbative approach for the construction of the non-adiabatic nuclear kinetic energy operator for diatomic and triatomic systems

Khoma, Mykhaylo, Jaquet, Ralph

Journal:

Journal of Mathematical Chemistry

Year:

2018

Language:

english

File:

PDF, 622 KB

english, 2018

48

Acidic Salts of the Decaoxodiperiodic Acid: NiH4I2O10· 6H2O, ZnH4I2O10· 6H2O andMgH4I2O10· 6H2O; Crystal Structures, Vibrational Spectra and Thermal Decomposition

Aleksandrova, Margarita, Haeuseler, Hartmut, Jaquet, Ralph, Wagener, Michael

Journal:

Zeitschrift für Naturforschung B

Year:

2008

File:

PDF, 451 KB

2008

49

Analysis of QED and non-adiabaticity effects on the rovibrational spectrum of H3+ using geometry-dependent effective nuclear masses

Jaquet, Ralph, Lesiuk, Michal

Journal:

The Journal of Chemical Physics

Year:

2020

Language:

english

File:

PDF, 1.05 MB

english, 2020

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