Volume 376; Issue 1-3

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Journal of Molecular Structure
Volume 376; Issue 1-3

Journal of Molecular Structure

Volume 376; Issue 1-3

1

The microwave spectrum and structure of fluorobenzene·sulphur dioxide

Robb J. Wilson, Robert L. Kuczkowski

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 734 KB

english, 1996

2

Isomer enumeration of some polygonal systems representing polycyclic conjugated hydrocarbons

S.J. Cyvin, B.N. Cyvin, J. Brunvoll

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 779 KB

english, 1996

3

The anomeric effect in trifluoromethoxy methane, CF3OCH3

Rita Kühn, Dines Christen, Hans-Georg Mack, Detlev Konikowski, Rolf Minkwitz, Heinz Oberhammer

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 813 KB

english, 1996

4

Structural study of methyl isonicotinate by gas phase electron diffraction combined with ab initio calculations

Hajime Kiyono, Nobuhiko Kuze, Hideo Fujiwara, Hiroshi Takeuchi, Toru Egawa, Shigehiro Konaka

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 480 KB

english, 1996

5

Refined approach for matrix element calculation in the theory of electronic-vibrational spectra of polyatomic molecules

V.I. Baranov, L.A. Gribov, D.Yu. Zelent'sov

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 1.43 MB

english, 1996

6

Microwave spectrum, conformation, ab initio calculations, barrier to internal rotation and dipole moment of propionamide

K.-M. Marstokk, Harald Møllendal, Svein Samdal

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 997 KB

english, 1996

7

Microwave spectrum of the axial conformer and potential energy function of the ring puckering motion in fluorocyclobutane

Walther Caminati, Laura B. Favero, Assimo Maris, Paolo G. Favero

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 534 KB

english, 1996

8

Ab initio and analytical potential energy functions of K2Na+

Bruce Smart, Colin Marsden, Jason M. Hughes, Feng Wang, Ellak I. von Nagy-Felsobuki

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 824 KB

english, 1996

9

Infrared and Raman spectra and molecular mechanics calculations of 4H-pyran and related molecules

Jaebum Choo, Kuk-Haeng Lee, Jaan Laane

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 287 KB

english, 1996

10

Conformational energies and structures of the chloropropenes

Kolbjørn Hagen, Reidar Stølevik

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 1.42 MB

english, 1996

11

The missing conformers of glycine and alanine: relaxation in seeded supersonic jets

Peter D. Godfrey, Ronald D. Brown, Fiona M. Rodgers

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 1.28 MB

english, 1996

12

Relationships between dissociation energies and electrostatic potentials of CNO2 bonds: applications to impact sensitivities

Peter Politzer, Jane S. Murray

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 481 KB

english, 1996

13

Quantum chemical study of structure and stability of all 14 isomers of isocytosine

Tae-Kyu Ha, H.J. Keller, R. Gunde, H.H. Gunthard

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 1.68 MB

english, 1996

14

Fission of the epoxide ring in 6,8-dioxabicyclo[5.1.0]octa-2,4-diene (epoxyoxepin) and in 8-oxabicyclo[5.1.0]octa-2,4-diene: an ab initio molecular orbital study

Philip George, Charles W. Bock, Jenny P. Glusker

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 766 KB

english, 1996

15

Monte Carlo global optimization in the refinement of molecular structure parameters from gas-phase electron diffraction data

Konstantin B. Borisenko, István Hargittai

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 847 KB

english, 1996

16

Effects of electron correlation on the vibrational force fields of conjugated π-electron systems: comparison of the cyclobutadiene dication and benzene as examples of four- and six-membered rings

Hajime Torii, Mitsuo Tasumi

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 598 KB

english, 1996

17

Structural kinetics by time-resolved gas electron diffraction: coherent nuclear dynamics in laser excited spatially anisotropic molecular ensembles

Anatoli A. Ischenko, Lothar Schäfer, John D. Ewbank

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 1.13 MB

english, 1996

18

Some aspects of scaling the molecular quantum mechanical force field

Vladimir I. Pupyshev, Nikolai F. Stepanov, Sergei V. Krasnoshchiokov, George R. De Maré, Yurii N. Panchenko

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 518 KB

english, 1996

19

On the assembling of fullerenes from cyclocarbons

D. Babić, N. Trinajstić

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 438 KB

english, 1996

20

Nitrogen quadrupole coupling in the microwave spectrum of trifluoronitromethane CF3NO2

A.P. Cox, M.C. Ellis, A. Taleb-Bendiab, R.L. Kuczkowski

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 542 KB

english, 1996

21

Accurate structures of simple dicyanides

J. Demaison, G. Wlodarczak, H. Rück, K.H. Wiedenmann, H.D. Rudolph

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 1.07 MB

english, 1996

22

SiH stretching frequencies in chlorodisilanes and ab initio calculations of geometry, stretching frequency, vibrational intensity and Mulliken and King effective atomic charges

D.C. McKean, M.H. Palmer, M.F. Guest

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 1.07 MB

english, 1996

23

Ab initio calculations of vibrational properties and conformer stabilities in 1,2-Si2H4Cl2, 1,1,2-Si2H3Cl3 and 1,1,1-Si2H3Cl3, and comparisons with observed infrared and Raman spectra

D.C. McKean, M.H. Palmer, H.G.M. Edwards, I.R. Lewis, M.F. Guest

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 676 KB

english, 1996

24

The molecular structure of 2-chloroacrolein studied by gas electron diffraction, vibrational spectroscopy and ab initio MO calculations

Igor F. Shishkov, Lev V. Vilkov, Lyudmila V. Khristenko, Per N. Skancke

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 744 KB

english, 1996

25

Effective potential function of internal rotation in the nonrigid approximation

A.V. Abramenkov, Ch.W. Bock, G.R. De Maré, Yu.N. Panchenko

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 1006 KB

english, 1996

26

An approximate approach to the anharmonic analysis of molecules by electron diffraction

Yu.I. Tarasov, V.P. Spiridonov

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 846 KB

english, 1996

27

Tautomeric and conformational equilibria in dinitrosomethane

A.C. Fantoni, Walther Caminati

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 342 KB

english, 1996

28

Conformational behaviour of trimethyl phosphate studied by infrared spectroscopy

Roman Streck, Austin J. Barnes, Wouter A. Herrebout, Benjamin J. van der Veken

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 756 KB

english, 1996

29

Influence of electron correlation effects on calculated properties and vibrational spectra of FF ⋯ NH3 and FCl ⋯ NH3 charge transfer complexes

Z. Latajka, S. Scheiner, Y. Bouteiller, H. Ratajczak

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 730 KB

english, 1996

30

Intramolecular hydrogen bonding: the molecular structure and conformations of 3-butyn-1-ol

P. Bakken, H. Hopf, A.H. Mahle, M. Trætteberg

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 530 KB

english, 1996

31

Raman and infrared spectra, conformational stability, barriers to internal rotation and ab initio calculations for 3-methyl-2-butenoyl chloride

James R. Durig, Gamil A. Guirgis, Yanping Jin

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 1.02 MB

english, 1996

32

Vibrational spectra of s-triazine and its halogenated derivatives. Harmonic scaled ab initio force fields for s-triazine, trifluoro-s-triazine and trichloro-s-triazine

A. Navarro, J.J.López González, M.Fernández Gómez, F. Márquez, J.C. Otero

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 769 KB

english, 1996

33

Ab initio studies of substituted p-phenyleneterephthalates

Debbie Beard Saebø, Jing-Yue Yeh, Svein Saebø

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 456 KB

english, 1996

34

Editorial Board

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 44 KB

english, 1996

35

Dedication

J.R. Durig, A.J. Barnes, W.J. Orville-Thomas

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 328 KB

english, 1996

36

Meetings calendar

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 95 KB

english, 1996

37

Author index

Journal:

Journal of Molecular Structure

Year:

1996

File:

PDF, 87 KB

1996

38

Subject index

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 505 KB

english, 1996

39

The mean amplitude of the OH⋯O hydrogen bond in ice and liquid water

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 413 KB

english, 1996

40

Measurement of velocities of clusters generated in supersonic flow

James W. Hovick, Richard J. French, Lawrence S. Bartell

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 523 KB

english, 1996

41

Strain energy of three-membered rings: a new ultradiagonal definition as applied to silicon- and carbon-containing species

Anne Skancke, Deborah Van Vechten, Joel F. Liebman, Per N. Skancke

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 687 KB

english, 1996

42

Internal rotation dynamics of trifluoronitromethane and related compounds

Ernest H. Stephenson, John N. Macdonald

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 817 KB

english, 1996

43

Pseudorotational interconversion of the 2A1 and 2B2 states of HCOO

John F. Stanton, Narayani S. Kadagathur

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 499 KB

english, 1996

44

A nonparametric determination of the internal rotation potential and the molecular geometry of o-chloroanisole using gas electron diffraction and data from spectroscopy and ab initio calculations

Mikhail V. Popik, Vladimir P. Novikov, Lev V. Vilkov, Svein Samdal, Maxim A. Tafipolsky

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 592 KB

english, 1996

45

Molecular structure and vibrational IR spectra of the 2-hydroxypyridine2(1H)-pyridinone system and its thio and seleno analogs: density functional theory versus conventional ab initio calculations

Józef S. Kwiatkowski, Jerzy Leszczynski

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 1.26 MB

english, 1996

46

Structure and decomposition barrier of the ethyldiazenyl radical

Ching-Han Hu, Henry F. Schaefer III

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 448 KB

english, 1996

47

A comparison of high-quality ab initio basis sets: the inversion barrier in ammonia

Allan L.L. East, Leo Radom

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 982 KB

english, 1996

48

Rotational and rovibrational spectrum of C15NC15N in the region of the bending modes ν4, ν5, the combination band ν4 + ν5 and the Fermi interacting modes ν3, 2ν4

J.W.Günter Seibert, Manfred Winnewisser, Brenda P. Winnewisser, Friedrich Bickelhaupt

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 1.73 MB

english, 1996

49

Vibrational properties of C20 isomers, a semi-empirical study

Ferenc Varga, László Nemes, Gábor I. Csonka

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 668 KB

english, 1996

50

The molecular structure of trimethyltantalum dichloride, (CH3)3TaCl2, as determined by gas electron diffraction

Arne Haaland, Hans Peter Verne, Hans Vidar Volden, Colin R. Pulham

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 380 KB

english, 1996

51

The molecular structure of dichloroacetyl fluoride, CCl2HCFO, as determined by gas-phase electron diffraction and ab initio computations

Paul T. Brain, David W.H. Rankin, Heather E. Robertson, Michæl Bühl

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 756 KB

english, 1996

52

Molecular structure and conformations of bicyclopentyl, C5H9C5H9, as studied by electron diffraction, molecular mechanics and ab initio methods

I.F. Shishkov, V.S. Mastryukov, K. Chen, N.L. Allinger, S. Gundersen, S. Samdal, H.V. Volden

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 703 KB

english, 1996