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Volume 109; Issue 20

The Journal of Chemical Physics

Volume 109; Issue 20

1

Gas-phase reactions of some positive ions with atomic and molecular nitrogen

Fairley, David A., Freeman, Colin G., McEwan, Murray J., Anicich, Vincent G., Scott, Graham B. I.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 284 KB

english, 1998

2

A multipole acceptability criterion for electronic structure theory

Schwegler, Eric, Challacombe, Matt, Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 448 KB

english, 1998

3

Infrared spectroscopy and ab initio potential energy surface for Ne–C[sub 2]H[sub 2] and Ne–C[sub 2]HD complexes

Bemish, R. J., Oudejans, L., Miller, R. E., Moszynski, Robert, Heijmen, Tino G. A., Korona, Tatiana, Wormer, Paul E. S., van der Avoird, Ad

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 532 KB

english, 1998

4

Solvation state selective excitation in resonance Raman spectroscopy. I. Experimental study on the C[Double Bond]N and the C[Double Bond]O stretching modes of phenol blue

Yamaguchi, T., Kimura, Y., Hirota, N.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 464 KB

english, 1998

5

Crystal structure and low-temperature methyl-group dynamics of cobalt and nickel acetates

Nicolaï, B., Kearley, G. J., Johnson, M. R., Fillaux, F., Suard, E.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 2.22 MB

english, 1998

6

Turbidity, light scattering, and coexistence curve data for the ionic binary mixture triethyl n-hexyl ammonium triethyl n-hexyl borate in diphenyl ether

Wiegand, S., Briggs, M. E., Levelt Sengers, J. M. H., Kleemeier, M., Schröer, W.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 541 KB

english, 1998

7

Solving the Poisson–Boltzmann equation to obtain interaction energies between confined, like-charged cylinders

Ospeck, Mark, Fraden, Seth

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 411 KB

english, 1998

8

Ultraviolet spectroscopy of water clusters: Excited electronic states and absorption line shapes of (H[sub 2]O)[sub n], n=2–6

Harvey, Jeremy N., Jung, Joon O., Gerber, R. Benny

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 246 KB

english, 1998

9

Protein folding and models of dynamics on the lattice

Hoang, Trinh Xuan, Cieplak, Marek

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 304 KB

english, 1998

10

S[sub 2](a [sup 1]Δ) production in the reaction of S [sup 1]D atoms with COS: Spectroscopy and dynamics

Richter, R. C., Rosendahl, A. R., Hynes, A. J., Lee, E. P. F.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 474 KB

english, 1998

11

Electronic spectroscopy of the Al–H[sub 2] complex: Excited state dynamics and orbital alignment of the AlH(A [sup 1]Π) product

Yang, Xin, Dagdigian, Paul J.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 419 KB

english, 1998

12

Binary nucleation of water–sulfuric acid system: A reexamination of the classical hydrates interaction model

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 345 KB

english, 1998

13

Combination bands versus overtone stretch excitation and rotational effects in vibrationally mediated photodissociation of acetylene

Schmid, R. P., Ganot, Y., Bar, I., Rosenwaks, S.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 416 KB

english, 1998

14

Electronic states of the C[sub 6]H[sub 6]/Cu{111} system: Energetics, femtosecond dynamics, and adsorption morphology

Velic, D., Hotzel, A., Wolf, M., Ertl, G.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 449 KB

english, 1998

15

Solvation state selective excitation in resonance Raman spectroscopy. II. Theoretical calculation

Yamaguchi, T., Kimura, Y., Hirota, N.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 475 KB

english, 1998

16

Low-energy dissociative electron attachment to CH[sub 2]Br[sub 2], CHClBr[sub 2], and CCl[sub 3]Br: Intermediate lifetimes and decay energetics

Parthasarathy, R., Finch, C. D., Wolfgang, J., Nordlander, P., Dunning, F. B.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 387 KB

english, 1998

17

Density functional solvation model based on CM2 atomic charges

Zhu, Tianhai, Li, Jiabo, Hawkins, Gregory D., Cramer, Christopher J., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 474 KB

english, 1998

18

van der Waals resonances in cumulative reaction probabilities for the F+H[sub 2], D[sub 2], and HD reactions

Takayanagi, Toshiyuki, Kurosaki, Yuzuru

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 370 KB

english, 1998

19

Two-photon spectroscopy of the NO–Ne complex

Fleniken, J., Kim, Y., Meyer, H.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 404 KB

english, 1998

20

Multidimensional wave packet dynamics within the fluid dynamical formulation of the Schrödinger equation

Dey, Bijoy K., Askar, Attila, Rabitz, H.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 533 KB

english, 1998

21

Quantum dynamics at a conical intersection: The role of the variation of oscillator frequencies in the diabatic transition

Ferretti, Alessandro, Lami, Alessandro, Villani, Giovanni

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 390 KB

english, 1998

22

ν[sub 1] and ν[sub 1]+ν[sub 5] of DCCN: Determination of the ν[sub 5] energy and the quasilinearity of DCCN

Sun, Fuge, Kosterev, Anatoliy, Scott, Graham, Litosh, Vladislav, Curl, R. F.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 393 KB

english, 1998

23

Non-Cartesian coordinates for instantaneous normal mode theory of atomic liquids

Li, Wu-Xiong, Keyes, T., Murry, Robert L., Fourkas, John T.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 449 KB

english, 1998

24

Layer-by-layer heteroepitaxial growth process of a BaO layer on SrTiO[sub 3](001) as investigated by molecular dynamics

Kubo, Momoji, Oumi, Yasunori, Miura, Ryuji, Stirling, Andras, Miyamoto, Akira, Kawasaki, Masashi, Yoshimoto, Mamoru, Koinuma, Hideomi

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 1.73 MB

english, 1998

25

Simulations of high T[sub c] vapor–liquid phase transitions in nanoporous materials

Saravanan, Chandra, Auerbach, Scott M.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 405 KB

english, 1998

26

Three-dimensional simulation of hexagonal phase of a specific polymer system under shear: The dynamic density functional approach

Zvelindovsky, A. V. M., van Vlimmeren, B. A. C., Sevink, G. J. A., Maurits, N. M., Fraaije, J. G. E. M.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 1.14 MB

english, 1998

27

Size disparity and lower critical solution temperature: A critical investigation of free-volume disparity

Chhajer, Mukesh, Gujrati, P. D.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 539 KB

english, 1998

28

Theoretical studies of nitroamino radical reactions: Rate constants for the unimolecular decomposition of HNNO[sub 2] and related bimolecular processes

Chakraborty, D., Hsu, C.-C., Lin, M. C.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 440 KB

english, 1998

29

Protonated fluorine, HF[sub 2][sup +]: Ab initio potential energy surface and vibrational splittings for proton transfer

Chan, Wai-To, Hamilton, I. P.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 352 KB

english, 1998

30

Microcanonical Monte Carlo simulation of thermodynamic properties

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 478 KB

english, 1998

31

Binary system of network-forming fluid: Study of phase stability through an analytical solution of the Percus–Yevick equation

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 410 KB

english, 1998

32

Polyampholyte solutions between charged surfaces: Debye–Huckel theory

Dobrynin, Andrey V., Rubinstein, Michael, Joanny, Jean-François

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 322 KB

english, 1998

33

Dehydrogenation and physisorption of saturated hydrocarbons (n-butane and isobutane) on Nb[sub x][sup +]

Wu, Qifei, Lu, Wenyun, Yang, Shihe

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 657 KB

english, 1998

34

Role of the second-order memory function on the dielectric relaxation

Dı́az-Calleja, R., Sanchis, M. J., del Castillo, L. F.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 356 KB

english, 1998

35

Dynamical study of the dissociation and elimination channels in the decomposition of methyl nitrite

Martı́nez-Núñez, Emilio, Vázquez, Saulo A.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 455 KB

english, 1998

36

Ionization potentials and bond energies of TiO, ZrO, NbO and MoO

Loock, Hans-Peter, Simard, Benoit, Wallin, Sara, Linton, Colan

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 507 KB

english, 1998

37

Monte Carlo methods for short polypeptides

Schofield, Jeremy, Ratner, Mark A.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 736 KB

english, 1998

38

Photodissociation spectroscopy of the Ca[sup +]–C[sub 2]H[sub 2] and Ca[sup +]–C[sub 2]D[sub 2] π complexes

France, M. R., Pullins, S. H., Duncan, M. A.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 432 KB

english, 1998

39

Vibrational predissociation dynamics of ArHF (3000) and (3110): Lifetimes and HF product state distributions

Chuang, Cheng-Chi, Tsang, Susy N., Klemperer, William, Chang, Huan-Cheng

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 368 KB

english, 1998

40

Accurate ab initio near-equilibrium potential energy and dipole moment functions of the X [sup 2]B[sub 1] and first excited [sup 2]A[sub 2] electronic states of OClO and OBrO

Peterson, Kirk A.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 625 KB

english, 1998

41

Weak-field optimal control of Na[sub 2] photodissociation

Paci, Jeffrey, Shapiro, Moshe, Brumer, Paul

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 419 KB

english, 1998

42

Density functional and ab initio study of the ketene and methylketene radical cations

Huang, Ming-Bao, Wang, Zhi-Xiang

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 335 KB

english, 1998

43

Femtosecond photodissociation dynamics of I[sub 2] studied by ion imaging

Larsen, Jakob Juul, Mo̸rkbak, Nils Jakob, Olesen, Johannes, Bjerre, Nis, Machholm, Mette, Keiding, So̸ren Rud, Stapelfeldt, Henrik

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 1.73 MB

english, 1998

44

On the mechanism of antiphase electron spin resonance spectra of radical pairs

Neufeld, A. A., Pedersen, J. Boiden

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 314 KB

english, 1998

45

Characterization of the surface structure of CH[sub 3] and CF[sub 3] terminated n-alkanethiol monolayers self assembled on Au{111}

Houssiau, L., Graupe, M., Colorado, R., Kim, H. I., Lee, T. R., Perry, S. S., Rabalais, J. W.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 772 KB

english, 1998

46

On the potential surface of the locally enhanced sampling approximation

Stultz, Collin M., Karplus, Martin

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 381 KB

english, 1998

47

Comparisons of semiclassical approximations by expansion in Planck’s constant

Yoshimori, Akira

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 462 KB

english, 1998

48

The effect of nonadiabatic coupling on the calculation of N(E,J) for the methane association reaction

Mardis, Kristy L., Sibert, Edwin L.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 502 KB

english, 1998

49

Construction of simulation wave functions for aqueous species: D[sub 3]O[sup +]

Gomez, M. A., Pratt, L. R.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 383 KB

english, 1998

50

The fitting of potential energy surfaces using neural networks: Application to the study of vibrational levels of H[sub 3][sup +]

Prudente, Frederico V., Acioli, Paulo H., Neto, J. J. Soares

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 398 KB

english, 1998

51

The generator coordinate Dirac–Fock method for open-shell atomic systems

Malli, Gulzari L., Ishikawa, Yasuyuki

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 342 KB

english, 1998

52

Relaxation kinetics of diffusion-influenced reactions of the type A+B⇄C perturbed by flash photolysis

Sung, Jaeyoung, Shin, Kook Joe, Lee, Sangyoub

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 590 KB

english, 1998

53

Comment on “Polarization effects in time resolved incoherent anti-Stokes Raman spectroscopy” [J. Chem. Phys. 105 , 6141 (1996)]

Mizutani, Yasuhisa

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 244 KB

english, 1998

54

Comment on “Morphology-dependent stimulated Raman scattering imaging” [J. Chem. Phys. 105 , 7276 (1996)]

Campillo, A. J., Eversole, J. D., Lin, H-B.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 273 KB

english, 1998

55

Response to “Comment on ‘Frequency-dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?’ ” [J. Chem. Phys. 109 , 3293 (1998)]

Rozyczko, Piotr B., Bartlett, Rodney J.

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 301 KB

english, 1998

56

Comment on “Response to ‘Comment on “Frequency-dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?” ’ ” [J. Chem. Phys. 109 , 9201 (1998)]

Hättig, Christof, Koch, Henrik, Jo/rgensen, Poul

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 265 KB

english, 1998