Volume 346; Issue 1-3

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Chemical Physics
Volume 346; Issue 1-3

Chemical Physics

Volume 346; Issue 1-3

1

OCS2+ dication spectroscopy and electronic states

V. Brites, J.H.D. Eland, M. Hochlaf

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 485 KB

english, 2008

2

Millimetre-wave spectroscopy of in ground and excited vibrational states

Luca Bizzocchi, Claudio Degli Esposti

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 209 KB

english, 2008

3

Observation and quantification of the hydrogen bond effect on O–H overtone intensities in an alcohol dimer

Tina Scharge, David Luckhaus, Martin A. Suhm

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 441 KB

english, 2008

4

Using symmetry in the framework of the incremental scheme: Molecular applications

Joachim Friedrich, Michael Hanrath, Michael Dolg

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 319 KB

english, 2008

5

Accurate ab initio computation of thermochemical data for C3Hx species

Jorge Aguilera-Iparraguirre, A. Daniel Boese, Wim Klopper, Branko Ruscic

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 592 KB

english, 2008

6

The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states

Vincenzo Barone, Malgorzata Biczysko, Michele Pavone

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 433 KB

english, 2008

7

Infrared spectra of mass-selected Al+–(CH4)n n = 1–6 clusters

B.L.J. Poad, C.D. Thompson, E.J. Bieske

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 544 KB

english, 2008

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

Exploration of the NH3–H2 van der Waals interaction by high level ab initio calculations

Mirjana Mladenović, Marius Lewerenz, Geraldine Cilpa, Pavel Rosmus, Gilberte Chambaud

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 450 KB

english, 2008

10

A note on l-type doubling constants in linear triatomic molecules ClHCl−: A molecular anion with an unusual q

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 203 KB

english, 2008

11

Ab initio study of the Renner–Teller effect in the 2Π electronic state of the OHF− anion

S. Gómez-Carrasco, H. Köppel

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 325 KB

english, 2008

12

Electronic transitions of and in neon matrixes

Ivan Shnitko, Jan Fulara, Iryna Garkusha, Adam Nagy, John P. Maier

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 164 KB

english, 2008

13

Electronic states of BP, BP+, BP−, B2P2, and

Roberto Linguerri, Najia Komiha, Rainer Oswald, Alexander Mitrushchenkov, Pavel Rosmus

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 273 KB

english, 2008

14

Morphing Lennard–Jones clusters to TIP4P water clusters: Why do water clusters look like they do?

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 488 KB

english, 2008

15

Raman optical activity spectra of chiral transition metal complexes

Sandra Luber, Markus Reiher

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.73 MB

english, 2008

16

A theoretical investigation on the HCCS radical and its ions

Cristina Puzzarini

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 151 KB

english, 2008

17

The photodissociation of NO2 in the second absorption band: Ab initio and quantum dynamics calculations

R. Schinke, S.Yu. Grebenshchikov, H. Zhu

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 907 KB

english, 2008

18

On the geometry of the HO3 radical

Mychel E. Varner, Michael E. Harding, Jürgen Gauss, John F. Stanton

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 97 KB

english, 2008

19

Simplified models for anharmonic numbers and densities of vibrational states. II. All the bound states of HO2

J. Troe, V. Ushakov

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 180 KB

english, 2008

20

MP2 and QCISD(T) study on the convergence of interaction energies of weak O–H⋯F–C, C–H⋯O, and C–H⋯F–C hydrogen bridges

Isabella Hyla-Kryspin, Günter Haufe, Stefan Grimme

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 391 KB

english, 2008

21

Fourier transform microwave spectrum of HCCC15N and global analysis of the high resolution infrared and rotational spectra up to 1700 cm−1

A. Fayt, F. Willaert, J. Demaison, T. Starck, H. Mäder, G. Pawelke, E.B. Mkadmi, H. Bürger

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 390 KB

english, 2008

22

A theoretical study of the spectroscopic properties of the ground and first excited electronic state of HS2

Kirk A. Peterson, Alexander Mitrushchenkov, Joseph S. Francisco

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 202 KB

english, 2008

23

Quantum mechanical simulation studies of molecular vibrations and dynamics of oxo-anions in water

Andreas B. Pribil, Thomas S. Hofer, Viwat Vchirawongkwin, Bernhard R. Randolf, Bernd M. Rode

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 319 KB

english, 2008

24

Simplified models for anharmonic numbers and densities of vibrational states. Part III: Resonance states of HO2

J. Troe, V.G. Ushakov

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 200 KB

english, 2008

25

Assessment of quantum chemical methods and basis sets for excitation energy transfer

Reinhold F. Fink, Johannes Pfister, Hong Mei Zhao, Bernd Engels

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 625 KB

english, 2008

26

Accurate determination of molecular spectra and structure: Interplay between experiment and theory (in honor of Peter Botschwina)

H.-J. Werner, P. Rosmus, H. Stoll

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 187 KB

english, 2008

27

IFC

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.49 MB

english, 2008

28

Subject Index

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.53 MB

english, 2008

29

Rotational spectra and hyperfine structure of isotopic species of deuterated cyanoacetylene, DC3N

Holger Spahn, Holger S.P. Müller, Thomas F. Giesen, Jens-Uwe Grabow, Michael E. Harding, Jürgen Gauss, Stephan Schlemmer

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 166 KB

english, 2008

30

Approximate calculation of anharmonic densities of vibrational states for very large molecules

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 338 KB

english, 2008

31

Ab initio molecular orbital study of ground and low-lying electronic states of NiCN

Tsuneo Hirano, Rei Okuda, Umpei Nagashima, Kiyoshi Tanaka, Per Jensen

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 323 KB

english, 2008

32

Short-range density functionals in combination with local long-range ab initio methods: Application to non-bonded complexes

Erich Goll, Hans-Joachim Werner, Hermann Stoll

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 166 KB

english, 2008

33

A combined variational and perturbational study on the vibrational spectrum of P2F4

Guntram Rauhut, Tomica Hrenar

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 150 KB

english, 2008

34

Ab initio potential energy surface, electric-dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of

Sergei N. Yurchenko, Walter Thiel, Miguel Carvajal, Per Jensen

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 393 KB

english, 2008

35

Spinning a pseudorotating molecular top by means of a circularly polarized infrared laser pulse: Quantum simulations for 114CdH2

Ingo Barth, Jörn Manz, Peter Sebald

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 595 KB

english, 2008