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Volume 94; Issue 3

The Journal of Chemical Physics

Volume 94; Issue 3

1

Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory

Kutzelnigg, Werner, Klopper, Wim

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.41 MB

english, 1991

2

The structure of nickel clusters

Parks, E. K., Winter, B. J., Klots, T. D., Riley, S. J.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 2.36 MB

english, 1991

3

Melting line of Yukawa system by computer simulation

Meijer, Evert Jan, Frenkel, Daan

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 565 KB

english, 1991

4

Molecular monolayers of charge-transfer complexes: Protonation and aggregation studied by second harmonic generation

Xiao, Xu-dong, Vogel, Viola, Shen, Y. R., Marowsky, G.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.10 MB

english, 1991

5

Diffusion disallowed crystal growth. I. Landau–Ginzburg model

Schofield, Sarah A., Oxtoby, David W.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.17 MB

english, 1991

6

Determination of the singlet/triplet branching ratio in the photodissociation of ketene

Kim, Sang Kyu, Choi, Young S., Pibel, Charles D., Zheng, Qi-Ke, Moore, C. Bradley

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 825 KB

english, 1991

7

Bond-breaking without barriers. II. Vibrationally excited products

Green, William H., Mahoney, Arthur J., Zheng, Qi-Ke, Moore, C. Bradley

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 989 KB

english, 1991

8

Rotational and translational diffusion of short rodlike molecules in solution: Oligonucleotides

Eimer, Wolfgang, Pecora, R.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 647 KB

english, 1991

9

Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. III. Second-order Mo̸ller–Plesset (MP2-R12) calculations on molecules of first row atoms

Klopper, Wim, Kutzelnigg, Werner

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1007 KB

english, 1991

10

Interdiffusion and self-diffusion in polymer mixtures: A Monte Carlo study

Deutsch, H. P., Binder, K.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.16 MB

english, 1991

11

Computer simulations of solvation dynamics in acetonitrile

Maroncelli, Mark

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 2.19 MB

english, 1991

12

Nucleation in liquid crystals and liquid crystal polymers

Lansac, Y., ten Bosch, A.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 448 KB

english, 1991

13

A 7Li nuclear magnetic resonance study of LiCF3SO3 complexed in poly(propylene-glycol)

Chung, S. H., Jeffrey, K. R., Stevens, J. R.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 930 KB

english, 1991

14

State resolved photodissociation of vibrationally excited water: Rotations, stretching vibrations, and relative cross sections

Vander Wal, R. L., Scott, J. L., Crim, F. F.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 920 KB

english, 1991

15

Molecular dynamics studies of the liquid–vapor interface of water

Townsend, R. Michael, Rice, Stuart A.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.01 MB

english, 1991

16

Structure and dynamics of water at the Pt(111) interface: Molecular dynamics study

Raghavan, K., Foster, K., Motakabbir, K., Berkowitz, M.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 985 KB

english, 1991

17

Electron attachment to the chlorosilanes and chloromethanes

Wan, Hai-Xing, Moore, John H., Tossell, John A.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 820 KB

english, 1991

18

Preexponential-limited solid state chemistry: Ultrafast rebinding of a heme–ligand complex in a glass or protein matrix

Miers, Jeffrey B., Postlewaite, Jay C., Cowen, Benjamin R., Roemig, Gary R., Lee, I-Yin Sandy, Dlott, Dana D.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.38 MB

english, 1991

19

Microscopic free energy functional for polarization fluctuations: Generalization of Marcus–Felderhof expression

Chandra, Amalendu, Bagchi, Biman

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 551 KB

english, 1991

20

Benchmark calculations of thermal reaction rates. II. Direct calculation of the flux autocorrelation function for a canonical ensemble

Day, Paul N., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.16 MB

english, 1991

21

Determination of the equation of state and heat capacity of argon at high pressures from speed-of-sound data

ten Seldam, C. A., Biswas, S. N.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 720 KB

english, 1991

22

Argon mediated electron impact ionization of Arn(CH3OH)m heteroclusters

Vaidyanathan, Gopal, Coolbaugh, M. Todd, Peifer, William R., Garvey, James F.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 903 KB

english, 1991

23

Diode laser spectroscopy of the ν2 fundamental and hot bands of NH+3

Lee, Szetsen Steven, Oka, Takeshi

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 793 KB

english, 1991

24

Microscopic shifts of size-assigned p-cresol/H2O-cluster spectra

Pohl, M., Schmitt, M., Kleinermanns, K.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 840 KB

english, 1991

25

Structure of hard-particle fluids near a hard wall. IV. yw(z,θ) for homonuclear hard diatomics

Labík, S., Malijevský, A., Smith, W. R.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 678 KB

english, 1991

26

Desorption and molecular interactions on surfaces: CO/Cu(001) and Cu(011)

Peterson, L. D., Kevan, S. D.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.34 MB

english, 1991

27

The Hall mobility of excess electrons in n-pentane–neopentane mixtures

Itoh, Kengo, Holroyd, Richard, Nishikawa, Masaru

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 517 KB

english, 1991

28

Examination of the 2A’2 and 2E‘ states of NO3 by ultraviolet photoelectron spectroscopy of NO−3

Weaver, A., Arnold, D. W., Bradforth, S. E., Neumark, D. M.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.38 MB

english, 1991

29

Observation of far-wing absorption bands of the Ba 6s2 1S0–5d6p 1P1 line broadened by rare gases

Ueda, K., Sotome, H., Sato, Y.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 563 KB

english, 1991

30

The chemical potential in terms of n-particle direct correlation functions

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 322 KB

english, 1991

31

Rotational dependence of the Rydberg–valence interactions in the 1Πg states of molecular oxygen

Sur, Abha, Friedman, R. S., Miller, Paul J.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 854 KB

english, 1991

32

Vibrational relaxation of ozone in O3–O2 and O3–N2 gas mixtures from infrared double-resonance measurements

Ménard-Bourcin, F., Ménard, J., Doyennette, L.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 762 KB

english, 1991

33

Nuclear spin–lattice relaxation of methyl groups via multiphonon processes

Jin, Bih-Yaw, Silbey, Robert

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 771 KB

english, 1991

34

Nonadiabatic dynamics of excited excess electrons in simple fluids

Space, B., Coker, D. F.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 947 KB

english, 1991

35

An exact expression for the transverse nuclear magnetic resonance relaxation of a dynamic scale invariant polymer chain governed by a single relaxation time

Brereton, M. G.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 725 KB

english, 1991

36

Nonequilibrium molecular dynamics calculation of self-diffusion in a non-Newtonian fluid subject to a Couette strain field

Cummings, P. T., Wang, B. Y., Evans, D. J., Fraser, K. J.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 961 KB

english, 1991

37

Universal exponents for a nonionic micellar solution of tetraethylene glycol decylether in water

Hamano, K., Kuwahara, N., Mitsushima, I., Kubota, K., Kamura, T.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 603 KB

english, 1991

38

Spectroscopy of jet-cooled metal–monocyclopentadienyl complexes: Laser excitation spectra of calcium and cadmium cyclopentadienides

Ellis, Andrew M., Robles, Eric S. J., Miller, Terry A.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 909 KB

english, 1991

39

A molecular dynamics simulation of a water droplet by the implicit-Euler/Langevin scheme

Schlick, Tamar, Figueroa, Samuel, Mezei, Mihaly

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.24 MB

english, 1991

40

The effect of parent rotational state on fragment anisotropy and application to formaldehyde

Butenhoff, Thomas J., Carleton, Karen L., van Zee, Roger D., Moore, C. Bradley

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 745 KB

english, 1991

41

Influence of monomer architecture on the shear properties of molecularly thin polymer melts

Homola, A. M., Nguyen, H. V., Hadziioannou, G.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 813 KB

english, 1991

42

Dissociation dynamics of C3O2 excited at 157.6 nm

Strauss, C. E. M., Kable, S. H., Chawla, G. K., Houston, P. L., Burak, I. R.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.45 MB

english, 1991

43

Amplified spontaneous emission over the XeF(D→X) transition in solid Kr

Kunttu, H., Lawrence, W. G., Apkarian, V. A.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 768 KB

english, 1991

44

Difference-frequency laser spectroscopy of gas phase C2D in the 2800 cm−1 region

Yan, Wen-Bin, Warner, H. E., Amano, T.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 641 KB

english, 1991

45

A Born–Oppenheimer-type separation for the treatment of the dynamics of heavy + light-heavy systems

Kubach, C., Vien, G. Nguyen, Richard-Viard, M.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.04 MB

english, 1991

46

Ultrafast infrared saturation spectroscopy of chloroform, bromoform, and iodoform

Bakker, H. J., Planken, P. C. M., Kuipers, L., Lagendijk, A.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.01 MB

english, 1991

47

Autoionization spectra of CH3I in dense gaseous methane, ethane, and propane observed by photoconduction

Meyer, J., Reininger, R., Asaf, U., Steinberger, I. T.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 597 KB

english, 1991

48

The electronic spectroscopy and structure of complexes of argon with 3-amino-s-tetrazine in a supersonic jet

Alfano, Joseph C., Martinez, Selso J., Levy, Donald H.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.19 MB

english, 1991

49

Fluorescence excitation spectrum of silver–argon van der Waals complex

Jouvet, C., Lardeux-Dedonder, C., Martrenchard, S., Solgadi, D.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 715 KB

english, 1991

50

Infrared laser absorption spectroscopy of the ν4(σu) fundamental and associated ν11(πu) hot band of C7: Evidence for alternating rigidity in linear carbon clusters

Heath, J. R., Saykally, R. J.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 706 KB

english, 1991

51

Observation of pair absorption and self-broadening in Ba vapor

Ueda, K., Sotome, H., Sato, Y.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 731 KB

english, 1991

52

Photofragment excitation spectroscopy of the formyl (HCO/DCO) radical: Linewidths and predissociation rates of the Ã(A‘) state

Loison, Jean-Christophe, Kable, Scott H., Houston, Paul L., Burak, Itamar

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 801 KB

english, 1991

53

Predissociation of the c 1Π state of NH (ND): The role of dipolar spin–spin coupling

Parlant, Gérard, Dagdigian, Paul J., Yarkony, David R.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 550 KB

english, 1991

54

NO(X 2Π) product state distributions in molecule–surface collision-induced dissociation: Direct inelastic scattering of n,i-C3F7NO from MgO(100) at Eincident≤7.0 eV

Kolodney, E., Powers, P. S., Hodgson, L., Reisler, H., Wittig, C.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.75 MB

english, 1991

55

Temperature dependence of chlorine adsorption on argon surfaces in the zero coverage limit: A molecular dynamics study

Trayanov, A. L., Prisant, M. G.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.23 MB

english, 1991

56

Inversion of gas–surface scattering data for potential determination using functional sensitivity analysis. I. A case study for the He–Xe/C(0001) potential

Ho, Tak-San, Rabitz, Herschel

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.07 MB

english, 1991

57

Tunable far-infrared spectroscopy of malonaldehyde

Firth, D. W., Beyer, K., Dvorak, M. A., Reeve, S. W., Grushow, A., Leopold, K. R.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 922 KB

english, 1991

58

A model for dense colloidal systems with deformable, incompressible particles

Pakula, Tadeusz

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 713 KB

english, 1991

59

On the consistency between recent experimental results and a previous theoretical analysis for HCN

Farantos, Stavros C., Gomez Llorente, Jose M., Hahn, Ohyeon, Taylor, Howard S.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 329 KB

english, 1991

60

Anisotropic solute–solvent interactions in liquid crystals: An analysis of dipolar and quadrupolar couplings of methane in nematic solvents

Lounila, Juhani, Diehl, Peter

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.25 MB

english, 1991

61

External magnetic field effects on the β band emission of NO

Sumitani, M., Abe, H., Nagakura, S.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 677 KB

english, 1991

62

Use of the reference interaction site model perturbation method to describe the dissolution of nonpolar gases in molecular liquids

Laria, Daniel, Fernandez-Prini, Roberto

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.01 MB

english, 1991

63

‘‘Lakes–straits’’ model of field-inversion gel electrophoresis of DNA

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.97 MB

english, 1991

64

Radiative and nonradiative decay of the NH(ND) A 3Π electronic state: Predissociation induced by the 5Σ− state

Patel-Misra, Dipti, Parlant, Gérard, Sauder, Deborah G., Yarkony, David R., Dagdigian, Paul J.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.13 MB

english, 1991

65

Inter- and intramolecular interactions and rotational tunneling of methyl groups in tetramethyltin

Zhang, Da, Prager, Michael, Weiss, Alarich

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 938 KB

english, 1991

66

Computer simulation of fluid–fluid phase coexistence in mixtures of nonadditive soft disks

Mountain, Raymond D., Harvey, Allan H.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 721 KB

english, 1991

67

Kinetic-energy dependence of the reactions of C[sup +]([sup 2]P)+N[sub 2] from threshold to 28 eV CM

Burley, J. D., Sunderlin, L. S., Armentrout, P. B.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 976 KB

english, 1991

68

Electrokinetic flow in ultrafine slits: Ionic size effects

González-Tovar, Enrique, Lozada-Cassou, Marcelo, Olivares, Wilmer

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.28 MB

english, 1991

69

Isotope effect in dissociative chemisorption of O2 on Ag(111)

Reijnen, Paul H. F., Raukema, Age, van Slooten, Udo, Kleyn, Aart W.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 366 KB

english, 1991

70

Structure and energetics of the lowest 1A1 and 1B1 states of dichlorocarbene

Kim, Seung-Joon, Hamilton, Tracy P., Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 639 KB

english, 1991

71

Hyperfine structure transfer, fine structure transfer, and quenching of 113Cd atoms in the 5s5p 3P1 state by collisions with molecular gases

von der Haar, Th., Kramer, C., Baumann, M.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 693 KB

english, 1991

72

Interrupted separatrix excitability in a chemical system

McCormick, William D., Noszticzius, Zoltan, Swinney, Harry L.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 802 KB

english, 1991

73

Study of the density and temperature dependences of the vibrational Raman transition in compressed liquid N2

Oksengorn, B., Fabre, D., Lavorel, B., Saint-Loup, R., Berger, H.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.09 MB

english, 1991

74

Hydrogen bonding between the water molecule and the hydroxyl radical (H2O⋅OH): The 2A‘ and 2A’ minima

Kim, Kwang S., Kim, Hyun Sik, Jang, Jee Hwan, Kim, Ho Soon, Mhin, Byung-Jin, Xie, Yaoming, Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 733 KB

english, 1991

75

Absolute total cross sections for the charge transfer and dissociative charge transfer channels in the collisions of O+(4S )+H2

Flesch, G. D., Ng, C. Y.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 398 KB

english, 1991

76

Equation-of-state, shock-temperature, and electrical-conductivity data of dense fluid nitrogen in the region of the dissociative phase transition

Nellis, W. J., Radousky, H. B., Hamilton, D. C., Mitchell, A. C., Holmes, N. C., Christianson, K. B., van Thiel, M.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.33 MB

english, 1991

77

An ab initio study of Fe(CO)n, n=1,5, and Cr(CO)6

Barnes, Leslie A., Rosi, Marzio, Bauschlicher, Charles W.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.08 MB

english, 1991

78

Low lying singlet states of α, ω-dithienylpolyenes: α, ω-dithienylbutadiene, α, ω-dithienylhexatriene, and α, ω-dithienyloctatetraene

Birnbaum, Duane, Kohler, Bryan E., Spangler, Charles W.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 843 KB

english, 1991

79

The binding energies of Cu+–(H2O)n and Cu+–(NH3)n (n=1–4)

Bauschlicher, Charles W., Langhoff, Stephen R., Partridge, Harry

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 680 KB

english, 1991

80

Relaxation dynamics in molecular alloys. I. Annealed (C2F6)1−x(CClF3)x mixtures

Böhmer, R., Loidl, A.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 769 KB

english, 1991

81

Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. II. Second-order Mo̸ller–Plesset (MP2-R12) calculations on closed-shell atoms

Termath, Volker, Klopper, Wim, Kutzelnigg, Werner

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.46 MB

english, 1991

82

Benchmark calculations of thermal reaction rates. I. Quantal scattering theory

Chatfield, David C., Truhlar, Donald G., Schwenke, David W.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 576 KB

english, 1991

83

The gas-phase thermochemistry of FeH

Schultz, Richard H., Armentrout, P. B.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 860 KB

english, 1991

84

Laser induced clustering in thiophenol

Kollia, Z., Zafiropulos, V., Fotakis, C., Stockdale, J. A. D.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 380 KB

english, 1991

85

Erratum: Static and dynamic light scattering from liquid crystalline solutions of rodlike macromolecules [J. Chem. Phys. 9 3 , 3580 (1990)]

van der Schoot, Paul, Odijk, Theo

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 510 KB

english, 1991