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1

Theoretical investigations of free radicals and negative molecular ions and their calculated photoelectron spectra

P Botschwina, M Horn, R Oswald, S Schmatz

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

2000

Language:

english

File:

PDF, 353 KB

english, 2000

2

Stationary points of the potential surface for the reaction F− + CH3Cl → FCH3 + Cl−: Results of large-scale coupled cluster calculations

P. Botschwina, M. Horn, S. Seeger, R. Oswald

Journal:

Berichte der Bunsengesellschaft für physikalische Chemie

Year:

1997

Language:

english

File:

PDF, 327 KB

english, 1997

3

Accurate bond dissociation energies ( D 0 ) for FHF − isotopologues

Stein, Christopher, Oswald, Rainer, Sebald, Peter, Botschwina, Peter, Stoll, Hermann, Peterson, Kirk A.

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 241 KB

english, 2013

4

Anharmonic potential-energy surfaces, vibrational frequencies and infrared intensities calculated from highly correlated wavefunctions

Botschwina, Peter

Journal:

Journal of the Chemical Society Faraday Transactions 2

Year:

1988

Language:

english

File:

PDF, 1.12 MB

english, 1988

5

Theoretical rovibrational spectroscopy beyond fc-CCSD(T): the cation CNC +

Schröder, Benjamin, Weser, Oskar, Sebald, Peter, Botschwina, Peter

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 502 KB

english, 2015

6

High-level theoretical spectroscopic parameters for three ions of astrochemical interest

Stein, Christopher, Weser, Oskar, Schröder, Benjamin, Botschwina, Peter

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 764 KB

english, 2015

7

Cyanisocyanacetylen, N≡C−C≡C−N≡C

Christoph Bartel, Peter Botschwina, Hans Bürger, Antonio Guarnieri, Änne Heyl, Aiko Huckauf, Dieter Lentz, Tatjana Merzliak, El Bachir Mkadmi

Journal:

Angewandte Chemie

Year:

1998

Language:

german

File:

PDF, 141 KB

german, 1998

8

Cyanoisocyanoacetylene, N≡C−C≡C−N≡C

Christoph Bartel, Peter Botschwina, Hans Bürger, Antonio Guarnieri, Änne Heyl, Aiko Huckauf, Dieter Lentz, Tatjana Merzliak, El Bachir Mkadmi

Journal:

Angewandte Chemie International Edition

Year:

1998

Language:

english

File:

PDF, 111 KB

english, 1998

9

ChemInform Abstract: Cyanoisocyanoacetylene, NC—CC—NC.

Christoph Bartel, Peter Botschwina, Hans Buerger, Antonio Guarnieri, Aenne Heyl, Aiko Huckauf, Dieter Lentz, Tatjana Merzliak, El Bachir Mkadmi

Journal:

Year:

1999

File:

PDF, 28 KB

1999

10

The Equilibrium Geometry of HNCCN+

P. Botschwina, J. Fluegge, S. Seeger

Journal:

Journal of Molecular Spectroscopy

Year:

1993

File:

PDF, 251 KB

1993

11

Calculated Spectroscopic Constants and the Equilibrium Geometry of HCNH+

P. Botschwina, A. Heyl, M. Horn, J. Flugge

Journal:

Journal of Molecular Spectroscopy

Year:

1994

File:

PDF, 508 KB

1994

12

The Equilibrium Geometry and Some Spectroscopic Constants of H2C4, a Molecule of Interest to Astrochemistry

M. Oswald, P. Botschwina

Journal:

Journal of Molecular Spectroscopy

Year:

1995

File:

PDF, 193 KB

1995

13

Accurate Vibrational Frequencies and the Barrier Height for Hydrogen Transfer in HOO−

Peter Botschwina, Matthias Horn

Journal:

Journal of Molecular Spectroscopy

Year:

1997

Language:

english

File:

PDF, 84 KB

english, 1997

14

Accurate Equilibrium Structure and Electric Dipole Moment of HC9N: Predictions on the Basis of Large-Scale Coupled Cluster Calculations

Peter Botschwina, Matthias Horn

Journal:

Journal of Molecular Spectroscopy

Year:

1997

Language:

english

File:

PDF, 72 KB

english, 1997

15

An Accurate Equilibrium Geometry for Linear C4(XΣ3∑g−)

Peter Botschwina

Journal:

Journal of Molecular Spectroscopy

Year:

1997

Language:

english

File:

PDF, 58 KB

english, 1997

16

An Accurate Equilibrium Structure and CCSD(T) Spectroscopic Constants for Linear C3Si2

Peter Botschwina

Journal:

Journal of Molecular Spectroscopy

Year:

1999

Language:

english

File:

PDF, 42 KB

english, 1999

17

Accurate Equilibrium Structures and Equilibrium Dipole Moments for CH3CNH+ and CH3C3NH+

Peter Botschwina

Journal:

Journal of Molecular Spectroscopy

Year:

2000

Language:

english

File:

PDF, 66 KB

english, 2000

18

CCSD(T) Spectroscopic Constants and an Accurate Equilibrium Structure for HC4F

Peter Botschwina, Cristina Puzzarini

Journal:

Journal of Molecular Spectroscopy

Year:

2001

Language:

english

File:

PDF, 89 KB

english, 2001

19

Unrestricted Hartree—Fock calculation of force constants and vibrational frequencies of the HCO radical

Journal:

Chemical Physics Letters

Year:

1974

Language:

english

File:

PDF, 453 KB

english, 1974

20

An ab initio calculation of the force field and vibrational frequencies of H2 CNH

Journal:

Chemical Physics Letters

Year:

1974

Language:

english

File:

PDF, 490 KB

english, 1974

21

A PNO—CEPA calculation of the barrier height for the collinear atom exchange reaction Cl′ + HCl → Cl′H + Cl

Peter Botschwina, Wilfried Meyer

Journal:

Chemical Physics Letters

Year:

1976

Language:

english

File:

PDF, 270 KB

english, 1976

22

Force constants, vibrational assignment and equilibrium geometry for isocyanic acid

Peter Botschwina, Edgar Nachbaur, Bernd M. Rode

Journal:

Chemical Physics Letters

Year:

1976

Language:

english

File:

PDF, 328 KB

english, 1976

23

Ab initio SCF and CEPA investigations of stable lithium clusters

Hans-Ottmar Beckmann, Jaroslav Koutecký, Peter Botschwina, Wilfried Meyer

Journal:

Chemical Physics Letters

Year:

1979

Language:

english

File:

PDF, 637 KB

english, 1979

24

Vibrational frequencies from anharmonic ab intio/empirical potential energy functions: nitrosyl chloride

Peter Botschwina, Heinz Haertner, Wolfgang Sawodny

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 349 KB

english, 1980

25

Spectroscopic properties of the hydroxonium ion calculated from scep cepa wavefunctions

P. Botschwina, P. Rosmus, E.-A. Reinsch

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 659 KB

english, 1983

26

Strongly different behavious of Ne(3p3D3) and Ne(3s3P2,0) atoms in thermal energy ionizing collisions with H2

W. Bussert, J. Ganz, H. Hotop, M.-W. Ruf, A. Siegel, H. Waibel, P. Botschwina, J. Lorenzen

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 782 KB

english, 1983

27

Spectroscopic properties of the cyanide ion calculated by SCEP CEPA

Peter Botschwina

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 347 KB

english, 1985

28

Ab initio/empirical potential energy functions and stretching vibrational frequencies of the X̃ 2Π and Ã 2Π states of the chloroacetylene cation

Peter Botschwina, Peter Sebald, John P. Maier

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 541 KB

english, 1985

29

Spectroscopic properties of HCNH+ calculated by SCEP CEPA

Peter Botschwina

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 687 KB

english, 1986

30

A theoretical investigation of HC3NH+

Peter Botschwina

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 652 KB

english, 1987

31

A theoretical investigation of C5

Peter Botschwina, Peter Sebald

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 724 KB

english, 1989

32

A theoretical investigation of H2C4H+ and the proton affinity of HC4H

Peter Botschwina, Herbert Schramm, Peter Sebald

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 535 KB

english, 1990

33

C3O: ab initio calculations and matrix IR spectra

Peter Botschwina, Hans Peter Reisenauer

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 474 KB

english, 1991

34

Ab initio vibration—rotation coupling constants and the equilibrium geometries of NCCN and CNCN

Peter Botschwina, Jörg Flügge

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 403 KB

english, 1991

35

A theoretical investigation of HC2NC and HNC3

P. Botschwina, M. Horn, S. Seeger, J. Flügge

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 720 KB

english, 1992

36

A theoretical investigation of the two lowest electronic states of HC2NC+

M. Horn, P. Botschwina, R. Oswald

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 528 KB

english, 1992

37

Ab initio vibration-rotation coupling constants and the equilibrium geometries of NCCN and CNCN: Chem. Phys. Letters 180 (1991) 589

P. Botschwina, J. Flügge

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 63 KB

english, 1993

38

Ab initio spectroscopic constants and the equilibrium geometry of HCCF

P. Botschwina, M. Oswald, J. Flügge, Ä. Heyl, R. Oswald

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 822 KB

english, 1993

39

Ab initio Spectroscopic constants and the equilibrium geometry of HCCF: Chem. Phys. Letters 209 (1993) 177)

P. Botschwina, M. Oswald, J. Flügge, Ä Heyl, R. Oswald

Journal:

Chemical Physics Letters

Year:

1993

File:

PDF, 25 KB

1993

40

An ab initio calculation of the vibrational structure of the first band of the photoelectron spectrum of CCl3

Matthias Horn, Peter Botschwina

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 685 KB

english, 1994

41

Large-scale ab initio calculations of spectroscopic constants for CNCN

Peter Botschwina

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 529 KB

english, 1994

42

A theoretical investigation of four electronic states of C6− and the ground state of linear C6

Stefan Schmatz, Peter Botschwina

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 534 KB

english, 1995

43

Calculated spectroscopic properties for NH3…HC4H

Bernd Schulz, Peter Botschwina

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 526 KB

english, 1995

44

Coupled cluster calculations for linear C8−(X̃ 2Πg and C̃ 2Πu) and C8 (X̃ 3Σg−)

Stefan Schmatz, Peter Botschwina

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 435 KB

english, 1995

45

The two lowest electronic states of C5N: results of coupled cluster calculations

Peter Botschwina

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 549 KB

english, 1996

46

Spectroscopic properties of CS and HCS+ from ab initio calculations

Peter Botschwina, Peter Sebald

Journal:

Journal of Molecular Spectroscopy

Year:

1985

Language:

english

File:

PDF, 1.18 MB

english, 1985

47

Spectroscopic properties of CF+ calculated by SCEP-CEPA

Peter Botschwina

Journal:

Journal of Molecular Spectroscopy

Year:

1986

Language:

english

File:

PDF, 314 KB

english, 1986

48

An ab initio calculation of the vibrational frequencies of NH2− and its isotopomers

Peter Botschwina

Journal:

Journal of Molecular Spectroscopy

Year:

1986

Language:

english

File:

PDF, 111 KB

english, 1986

49

The millimeter-wave spectra of FN2+ and FCO+ and ab initio calculations for FCN, FCO+, FN2+, and FNC

Peter Botschwina, Peter Sebald, Marcel Bogey, Claire Demuynck, Jean-Luc Destombes

Journal:

Journal of Molecular Spectroscopy

Year:

1992

Language:

english

File:

PDF, 1.68 MB

english, 1992

50

The equilibrium geometry of HOSi+

Peter Botschwina, Melanie Oswald, Peter Sebald

Journal:

Journal of Molecular Spectroscopy

Year:

1992

Language:

english

File:

PDF, 402 KB

english, 1992

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