Volume 102; Issue 2

The Journal of Chemical Physics

Volume 102; Issue 2

1

Second-order correlation energy for H2O using explicitly correlated Gaussian geminals

Bukowski, Robert, Jeziorski, Bogumil̸, Rybak, Stanisl̸aw, Szalewicz, Krzysztof

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 482 KB

english, 1995

2

Monte Carlo simulations of phase equilibria for a lattice homopolymer model

Mackie, Allan D., Panagiotopoulos, Athanassios Z., Kumar, Sanat K.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 458 KB

english, 1995

3

Photoionization of hydrogen and deuterium

Latimer, C. J., Dunn, K. F., O’Neill, F. P., MacDonald, M. A., Kouchi, N.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 405 KB

english, 1995

4

Ni2 revisited: Reassignment of the ground electronic state

Pinegar, Jacqueline C., Langenberg, Jon D., Arrington, Caleb A., Spain, Eileen M., Morse, Michael D.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 496 KB

english, 1995

5

Dressed ion theory for bulk symmetric electrolytes in the restricted primitive model

Ennis, Jonathan, Kjellander, Roland, Mitchell, D. John

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 669 KB

english, 1995

6

The intermolecular dynamics of liquid water

Castner, E. W., Chang, Y. J., Chu, Y. C., Walrafen, G. E.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 469 KB

english, 1995

7

Simulation studies of shear viscosity time-correlation-functions

Stassen, Hubert, Steele, William A.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 484 KB

english, 1995

8

Melting of neon clusters: Path integral Monte Carlo simulations

Chakravarty, Charusita

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 369 KB

english, 1995

9

Quasiclassical trajectory studies of N+OH, O+NH, and H+NO collisions using global ab initio potential energy surfaces

Guadagnini, Renee, Schatz, George C., Walch, Stephen P.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 370 KB

english, 1995

10

Effects of excitation migration and translational diffusion in the luminescence quenching dynamics

Jang, Seogjoo, Shin, Kook Joe, Lee, Sangyoub

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 663 KB

english, 1995

11

Breaking bonds with the state-selective multireference coupled-cluster method employing the single-reference formalism

Piecuch, Piotr, Adamowicz, Ludwik

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 457 KB

english, 1995

12

Ion-induced nucleation: A density functional approach

Kusaka, I., Wang, Z.-G., Seinfeld, J. H.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 540 KB

english, 1995

13

Theoretical and simulation studies of recombinative temperature programmed desorption

Meng, B., Weinberg, W. H.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 727 KB

english, 1995

14

Atomic photofragment v–j correlation: Dissociation of Cl2 at 355 nm

Wang, Yifei, Loock, Hans-Peter, Cao, Jianying, Qian, Charles X. W.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 459 KB

english, 1995

15

On the accuracy of gradient corrected density functional methods for transition metal complexes

Eriksson, Leif A., Pettersson, Lars G. M., Siegbahn, Per E. M., Wahlgren, Ulf

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 347 KB

english, 1995

16

Alternative Hamiltonian for molecular dynamics simulations in the grand canonical ensemble

Lo, Chaomei, Palmer, Bruce

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 447 KB

english, 1995

17

Internuclear distance measurements in solid state nuclear magnetic resonance: Dipolar recoupling via rotor synchronized spin locking

Sun, B.-Q., Costa, P. R., Kocisko, D., Lansbury, P. T., Griffin, R. G.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 438 KB

english, 1995

18

Experimental determination of dipole moments, hyperfine interactions, and ab initio predictions for PtN

Jung, K. Y., Steimle, T. C., Dai, D., Balasubramanian, K.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 514 KB

english, 1995

19

Cavity ring-down overtone spectroscopy of HCN, H13CN and HC15N

Romanini, Daniele, Lehmann, Kevin K.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 509 KB

english, 1995

20

Structures, energetics, and spectra of aqua-sodium(I): Thermodynamic effects and nonadditive interactions

Kim, Jongseob, Lee, Sik, Cho, Seung Joo, Mhin, Byung Jin, Kim, Kwang S.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 485 KB

english, 1995

21

Determination of the CC bond dissociation energy in cyanogen

Francisco, Joseph S., Richardson, Steven L.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 288 KB

english, 1995

22

The gas, liquid, and solid phases of dimerizing hard spheres and hard-sphere dumbbells

Sear, Richard P., Jackson, George

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 418 KB

english, 1995

23

An efficient method of generating dense polymer model melts by computer simulation

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 309 KB

english, 1995

24

Global potential energy surfaces for the lowest 1A’, 3A‘, and 1A‘ states of HNO

Guadagnini, Renee, Schatz, George C., Walch, Stephen P.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 560 KB

english, 1995

25

Si adatom binding and diffusion on the Si(100) surface: Comparison of ab initio, semiempirical and empirical potential results

Smith, A. P., Wiggs, J. K., Jónsson, H., Yan, H., Corrales, L. R., Nachtigall, P., Jordan, K. D.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 456 KB

english, 1995

26

On the equilibrium bond length of ammonia in the first excited singlet state

Stanton, John F., Kadagathur, Narayani S.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 290 KB

english, 1995

27

Torsion-inversion coupling in the S1 state of acetaldehyde

Weersink, Robert A., Cramb, David T., Wallace, Stephen C., Gordon, Robert D.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 511 KB

english, 1995

28

State-selected ion-molecule reactions: Charge transfer and atomic rearrangement processes in thermal energy collisions of H2+(X;v)+N2 and of N2+(X,A;v) + H2

Uiterwaal, C. J. G. J., van Eck, J., Niehaus, A.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 540 KB

english, 1995

29

Experimental transverse diffusion and Monte Carlo simulation studies of Rb+ swarm drifting in He gas

Ong, P. P., Tan, T. L.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 330 KB

english, 1995

30

Spin–orbit interaction between c 3Σ+ and B 1Π states of ScF: Effects on the fine and hyperfine structures

Lebeault-Dorget, M.-A., Effantin, C., d’Incan, J., Bernard, A., Shenyavskaya, E. A., Vergès, J.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 524 KB

english, 1995

31

Hydrogen on polycrystalline diamond films: Studies of isothermal desorption and atomic deuterium abstraction

Koleske, D. D., Gates, S. M., Thoms, B. D., Russell, J. N., Butler, J. E.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 468 KB

english, 1995

32

Photoionization spectroscopy of small mercury clusters in the energy range from vacuum ultraviolet to soft x ray

Blanc, J., Broyer, M., Dugourd, Ph., Labastie, P., Sence, M., Wolf, J. P., Wöste, L.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 488 KB

english, 1995

33

On the variation of the interfacial tension with cluster size in connection to homogeneous nucleation from the vapor phase

Kegel, Willem K.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 314 KB

english, 1995

34

Coulombic fission and evaporation of antimony cluster ions

Bréchignac, C., Cahuzac, Ph., Carlier, F., de Frutos, M., Leygnier, J., Roux, J. Ph.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 429 KB

english, 1995

35

Photoelectron spectroscopy of AlnS1− clusters (n=1−9)

Nakajima, Atsushi, Taguwa, Tetsuya, Nakao, Kojiro, Hoshino, Kuniyoshi, Iwata, Suehiro, Kaya, Koji

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 390 KB

english, 1995

36

Electron-impact ionization of the SO free radical

Tarnovsky, V., Levin, A., Deutsch, H., Becker, K.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 328 KB

english, 1995

37

Overtone spectroscopy of the hydroxyl stretch vibration in hydroxylamine (NH2OH)

Scott, Jacqueline L., Luckhaus, David, Brown, Steven S., Crim, F. Fleming

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 393 KB

english, 1995

38

Photodissociation dynamics of the methyl radical 3s Rydberg state

North, Simon W., Blank, David A., Chu, Pamela M., Lee, Yuan T.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 404 KB

english, 1995

39

Structure of the metal-electrolyte solution interface: Theoretical results for simple models

Bérard, D. R., Kinoshita, M., Ye, X., Patey, G. N.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 469 KB

english, 1995

40

Integrating the Car–Parrinello equations. III. Techniques for ultrasoft pseudopotentials

Hutter, Jürg, Tuckerman, Mark, Parrinello, Michele

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 620 KB

english, 1995

41

Nonadiabatic effects in avoided crossings of electronic potentials: An application of the generator coordinate approximation

Broeckhove, J., Keutgens, W., Lathouwers, L., Van Leuven, P.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 352 KB

english, 1995

42

Flat surface study of the Eley–Rideal dynamics of recombinative desorption of hydrogen on a metal surface

Persson, Mats, Jackson, Bret

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 668 KB

english, 1995

43

Ionic and covalent electronic states for K adsorbed on Cu5 and Cu25 cluster models of the Cu(100) surface

Bagus, Paul S., Pacchioni, Gianfranco

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 448 KB

english, 1995

44

Phase transitions and chemical transformations of nitromethane up to 350 °C and 35 GPa

Courtecuisse, Stéphane, Cansell, François, Fabre, Denise, Petitet, Jean-Pierre

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 372 KB

english, 1995

45

Effect of substrate potential strength on the melting temperature of a hexane monolayer adsorbed on graphite

Velasco, E., Peters, Günther H.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 281 KB

english, 1995

46

Effects of temperature and optical heating on the optical spectra of metalloporphyrins in the vapor phase

Davis, Wendy, Calongne, Sally, Rodriguez, Juan

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 469 KB

english, 1995

47

Ozone generation through photolysis of an oxygen matrix at 11 K: Fourier transform infrared spectroscopy identification of the O...O3 complex and isotopic studies

Schriver-Mazzuoli, L., de Saxcé, A., Lugez, C., Camy-Peyret, C., Schriver, A.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 540 KB

english, 1995

48

Spin–orbit induced radiationless transitions in organometallics: Quantum simulation of the 1E→3A1 intersystem crossing process in HCo(CO)4

Daniel, Chantal, Heitz, Marie-Catherine, Manz, Jörn, Ribbing, Carl

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 437 KB

english, 1995

49

Unrestricted compact model potentials for ab initio embedded cluster calculations: Magnetic interactions in KNiF3

Mejías, J. A., Sanz, Javier Fernández

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 405 KB

english, 1995

50

Dipolar interactions in magnetically very diluted spin networks

Lacelle, Serge, Tremblay, Luc

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 450 KB

english, 1995

51

Temperature programmed desorption of molecular hydrogen from a Si(111) surface: Theory and experiment

Flowers, Michael C., Jonathan, Neville B. H., Liu, Yong, Morris, Alan

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 503 KB

english, 1995

52

Conditional variation in the kinetic parameters of rare gas halide excimers

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 484 KB

english, 1995

53

Laser sputtering of highly oriented pyrolytic graphite at 248 nm

Krajnovich, Douglas J.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 679 KB

english, 1995

54

Molecular dynamics study of transport coefficients for hard-chain fluids

Smith, Steven W., Hall, Carol K., Freeman, Benny D.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 589 KB

english, 1995

55

Potential energy surface for carbon-dioxide activation by V+: A guided ion beam study

Sievers, M. R., Armentrout, P. B.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 413 KB

english, 1995

56

Diffusion effects in stationary chemical production–annihilation processes

Schulz, Michael, Reineker, Peter

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 411 KB

english, 1995

57

Erratum: Integral cross sections and rate constants for the reaction OH+H 2 →H 2 O+H: A semiclassical wave packet approach [J. Chem. Phys. 101 , 2785 (1994)]

Balakrishnan, N., Billing, G. D.

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 515 KB

english, 1995