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La ricerca find articoli where soggetti phrase all words 'TRIATOMIC-MOLECULES' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 440 riferimenti
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    1. Brown, A; Balint-Kurti, GG; Fusti-Molnar, L
      Photodissociation of DOBr - Time-dependent wavepacket calculations

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    2. Gray, SK; Goldfield, EM
      Highly excited bound and low-lying resonance states of H2O

      JOURNAL OF PHYSICAL CHEMISTRY A
    3. Lagana, A; Crocchianti, S
      Li+HF: A case study to develop novel computational technologies for reactive scattering

      JOURNAL OF PHYSICAL CHEMISTRY A
    4. Hussain, AN; Roberts, G
      Procedure far absorbing time-dependent wave functions at low kinetic energies and large bandwidths - art. no. 012703

      PHYSICAL REVIEW A
    5. Sarkar, P
      Calculating pure rotational transitions of water molecule with a simple Lanczos method

      PRAMANA-JOURNAL OF PHYSICS
    6. Ritschel, T; Mahapatra, S; Zulicke, L
      Quasiclassical dynamics of proton scattering by N-2((1)Sigma(+)(g)) on an improved ab initio potential energy surface

      CHEMICAL PHYSICS
    7. Xie, DQ; Lu, YH; Xu, DG; Yan, GS
      Theoretical studies on the potential energy surface and rovibrational states for the electronic ground state of carbonyl sulfide

      CHEMICAL PHYSICS
    8. Meng, QT; Guan, D; Ding, SL
      Lie algebraic description of the rotational spectra of linear triatomic molecules: application to CS2

      CHEMICAL PHYSICS
    9. Leonard, C; Panten, D; Rosmus, P; Wyss, M; Maier, JP
      Theoretical study of the A (1)Pi-X (1)Sigma(+) transition in C2B-

      CHEMICAL PHYSICS
    10. Zvereva, NA
      Theoretical description of the photodissociation spectrum of monomer and dimer forms of water

      OPTICS AND SPECTROSCOPY
    11. Yurchenko, SN; Jensen, P; Li, Y; Buenker, RJ; Bunker, PR
      The near ultraviolet band system of singlet methylene

      JOURNAL OF MOLECULAR SPECTROSCOPY
    12. Zuniga, J; Bastida, A; Alacid, M; Requena, A
      Variational calculations of rovibrational energies for CO2

      JOURNAL OF MOLECULAR SPECTROSCOPY
    13. Weiss, J; Schinke, R
      Renner-Teller induced predissociation of HNO((A)over-tilde (1)A ''): Rotational-state dependent linewidths of quasibound states

      JOURNAL OF CHEMICAL PHYSICS
    14. Tarczay, G; Csaszar, AG; Polyansky, OL; Tennyson, J
      Ab initio rovibrational spectroscopy of hydrogen sulfide

      JOURNAL OF CHEMICAL PHYSICS
    15. Serov, VN; Sovkov, VB; Ivanov, VS; Atabek, O
      Split operator method for the nonadiabatic (J=0) bound states and (A <- X)absorption spectrum of NO2

      JOURNAL OF CHEMICAL PHYSICS
    16. Lakin, MJ; Troya, D; Lendvay, G; Gonzalez, M; Schatz, GC
      A quasiclassical trajectory study of product energy and angular distributions for the OH+D-2 reaction

      JOURNAL OF CHEMICAL PHYSICS
    17. Zuniga, J; Bastida, A; Requena, A
      Optimal generalized internal vibrational coordinates and potential energy surface for the ground electronic state of SO2

      JOURNAL OF CHEMICAL PHYSICS
    18. Garashchuk, S; Light, JC
      Quasirandom distributed Gaussian bases for bound problems

      JOURNAL OF CHEMICAL PHYSICS
    19. Aguado, A; Lara, M; Paniagua, M; Roncero, O
      Exploring the transition state for the Li+HF -> LiF+H reaction through theA <- X absorption spectrum and X <- A stimulated emission pumping

      JOURNAL OF CHEMICAL PHYSICS
    20. Pd, R; Chandra, P
      Ground and valence excited states of C2N and CN2 transients: Ab initio geometries, electronic structures, and molecular properties

      JOURNAL OF CHEMICAL PHYSICS
    21. Sako, T; Yamanouchi, K; Iachello, F
      Classical-limit analysis of the normal-to-local transition by the algebraic effective Hamiltonian approach

      JOURNAL OF CHEMICAL PHYSICS
    22. van Harrevelt, R; van Hemert, MC
      Photodissociation of water in the (A)over-tilde band revisited with new potential energy surfaces

      JOURNAL OF CHEMICAL PHYSICS
    23. Smith, TC; Li, HY; Hostutler, DA; Clouthier, DJ; Merer, AJ
      Orbital angular momentum (Renner-Teller) effects in the (2)Pi(i) ground state of silicon methylidyne (SiCH)

      JOURNAL OF CHEMICAL PHYSICS
    24. Gatti, F; Munoz, C; Iung, C
      A general expression of the exact kinetic energy operator in polysphericalcoordinates

      JOURNAL OF CHEMICAL PHYSICS
    25. Lauvergnat, D; Nauts, A; Justum, Y; Chapuisat, X
      A harmonic adiabatic approximation to calculate highly excited vibrationallevels of "floppy molecules"

      JOURNAL OF CHEMICAL PHYSICS
    26. Dudley, TJ; Pandey, RR; Staffin, PE; Hoffmann, MR; Schatz, GC
      Finite element method for two-dimensional vibrational wave functions: Theory and application to van der Waals molecules

      JOURNAL OF CHEMICAL PHYSICS
    27. Abrashkevich, DG; Brumer, P; Shapiro, M
      Multiarrangement photodissociation calculations utilizing negative imaginary potentials

      JOURNAL OF CHEMICAL PHYSICS
    28. Hagelberg, F
      Pseudorotational dynamics of H-3(+) and Li-3(+)

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    29. Meng, QT; Yi, XZ; Guan, D; Ding, SL
      A Lie group method for molecular rovibrational spectra via the broken symmetry of U-(r)(2) circle times U-(v)(4)

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    30. Wyss, M; Riaplov, E; Maier, JP; Hochlaf, M; Rosmus, P
      The A (1)Pi((u)) <- X (1)Sigma(+)((g)) electronic transition of CCN+ and CNC+

      HELVETICA CHIMICA ACTA
    31. Mil'nikov, GV; Nakamura, H
      Use of diabatic basis in the adiabatic-by-sector R-matrix propagation method in time-independent reactive scattering calculations

      COMPUTER PHYSICS COMMUNICATIONS
    32. Rodriguez, A; Garcia, E; Alvarino, JM; Lagana, A
      Progress in validating the potential energy surface of the OH+H-2 reaction: product vibrational distributions

      CHEMICAL PHYSICS LETTERS
    33. Aquilanti, V; Capecchi, G; Cavalli, S; Adamo, C; Barone, V
      Representation of potential energy surfaces by discrete polynomials: proton transfer in malonaldehyde

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    34. Castillo, JF; Santamaria, J
      Quasiclassical trajectory studies of H+H2O and H+D2O reactions on a new abinitio potential energy surface

      JOURNAL OF PHYSICAL CHEMISTRY A
    35. Prudente, FV; Costa, LS; Acioli, PH
      Correlation function quantum Monte Carlo studies of rovibrational excited states in molecules

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    36. Prasad, R; Chandra, P
      Ab-initio MRD-CI Studies of electric field gradient (efg) and dipole moment of CCN radical at CASSCF optimized geometries for X-2 Pi, a(4)Sigma(-), A(2)Delta, B-2 Sigma(-) and C-2 Sigma(+) electronic states

      INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
    37. Prasad, MD
      Calculation of vibrational spectra by the coupled cluster method - Applications to H2S

      INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
    38. Carvajal, M; Lemus, R; Frank, A; Jung, C; Ziemniak, E
      An extended SU(2) model for coupled Morse oscillators

      CHEMICAL PHYSICS
    39. Zheng, YJ; Ding, SL
      Algebraic approach to the potential energy surface for the electronic ground state of ozone

      CHEMICAL PHYSICS
    40. Zheng, YJ; Ding, SL
      Potential energy surface for linear triatomic molecules: An algebraic method

      JOURNAL OF MATHEMATICAL CHEMISTRY
    41. Xu, DG; Lu, YH; Xie, DQ; Yan, GS
      Theoretical studies on the potential energy surface and rovibrational states for the electronic ground state of SO2

      CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
    42. Wang, F; McCourt, FRW; von Nagy-Felsobuki, EI
      An Eckart-Watson Hamiltonian for linear molecules in the rectilinear displacement w-coordinates and an application to HCN

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    43. Bandrauk, AD
      Molecules in intense laser fields - From charge resonance enhanced ionization to laser Coulomb explosion

      PHYSICS OF ELECTRONIC AND ATOMIC COLLISIONS
    44. Chen, P; Pearson, JC; Pickett, HM; Matsuura, S; Blake, GA
      Submillimeter-wave measurements and analysis of the ground and v(2)=1 states of water

      ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES
    45. Jensen, P
      An introduction to the theory of local mode vibrations

      MOLECULAR PHYSICS
    46. Vuilleumier, R; Borgis, D
      Wavefunction quantization of the proton motion in a H5O2+ dimer solvated in liquid water

      JOURNAL OF MOLECULAR STRUCTURE
    47. Gu, JP; Hirsch, G; Buenker, RJ; Brumm, M; Osmann, G; Bunker, PR; Jensen, P
      A theoretical study of the absorption spectrum of singlet CH2

      JOURNAL OF MOLECULAR STRUCTURE
    48. Peric, M; Krmar, M; Radic-Peric, J; Hanrath, M
      Ab initio investigation of the ... pi(2)(g) (X-3 Sigma(-)(g), 1 (1)Delta(g), 1 (1)Sigma(+)(g)) electronic states of NCN. Study of the Renner-Teller effect in the 1 (1)Delta(g) state

      JOURNAL OF MOLECULAR SPECTROSCOPY
    49. Pliva, J
      A modified vibron model for anharmonic vibrations: Application to rovibrational levels of linear XYZ and XY2 molecules

      JOURNAL OF MOLECULAR SPECTROSCOPY
    50. Luckhaus, D
      6D vibrational quantum dynamics: Generalized coordinate discrete variable representation and (a)diabatic contraction

      JOURNAL OF CHEMICAL PHYSICS
    51. Alberti, SF; Echave, J; Engel, V; Halberstadt, N; Beswick, JA
      Hybrid quantum/classical study of ICN in an Ar matrix: Photofragmentation and cage exit

      JOURNAL OF CHEMICAL PHYSICS
    52. Wang, XG; Carrington, T
      A simple method for deriving kinetic energy operators

      JOURNAL OF CHEMICAL PHYSICS
    53. Sugny, D; Joyeux, M; Sibert, EL
      Investigation of the vibrational dynamics of the HCN/CNH isomers through high order canonical perturbation theory

      JOURNAL OF CHEMICAL PHYSICS
    54. Sako, T; Yamanouchi, K; Iachello, F
      Intermultiplet interactions in normal and local mode molecules in the algebraic force-field expansion approach

      JOURNAL OF CHEMICAL PHYSICS
    55. Sako, T; Aoki, D; Yamanouchi, K; Iachello, F
      Algebraic force-field Hamiltonian expansion approach to linear polyatomic molecules

      JOURNAL OF CHEMICAL PHYSICS
    56. Zuniga, J; Bastida, A; Alacid, M; Requena, A
      Excited vibrational states and potential energy function for OCS determined using generalized internal coordinates

      JOURNAL OF CHEMICAL PHYSICS
    57. Mok, DKW; Lee, EPF; Chau, FT; Wang, DC; Dyke, JM
      A new method of calculation of Franck-Condon factors which includes allowance for anharmonicity and the Duschinsky effect: Simulation of the HeI photoelectron spectrum of ClO2

      JOURNAL OF CHEMICAL PHYSICS
    58. Weiss, J; Schinke, R; Mandelshtam, VA
      Renner-Teller induced photodissociation of HCO in the first absorption band: Determination of linewidths for the (A)over-tilde(2)A '' K=0,1 states byfilter-diagonalization

      JOURNAL OF CHEMICAL PHYSICS
    59. Poirier, B; Light, JC
      Efficient distributed Gaussian basis for rovibrational spectroscopy calculations

      JOURNAL OF CHEMICAL PHYSICS
    60. Mo, YX; Suzuki, T
      Vector correlation in molecular photodissociation: Quantum mechanical expression and comparison with the formal expansion formula

      JOURNAL OF CHEMICAL PHYSICS
    61. Astrand, PO; Ruud, K; Taylor, PR
      Calculation of the vibrational wave function of polyatomic molecules

      JOURNAL OF CHEMICAL PHYSICS
    62. Braunstein, M; Duff, JW
      Electronic structure and dynamics of O(P-3)+CO((1)Sigma(+)) collisions

      JOURNAL OF CHEMICAL PHYSICS
    63. Mladenovic, M
      Rovibrational Hamiltonians for general polyatomic molecules in spherical polar parametrization. I. Orthogonal representations

      JOURNAL OF CHEMICAL PHYSICS
    64. Aguado, A; Roncero, O; Tablero, C; Sanz, C; Paniagua, M
      Global potential energy surfaces for the H-3(+) system. Analytical representation of the adiabatic ground-state 1 (1)A ' potential

      JOURNAL OF CHEMICAL PHYSICS
    65. Huang, SW; Carrington, T
      A new iterative method for calculating energy levels and wave functions

      JOURNAL OF CHEMICAL PHYSICS
    66. Xie, DQ; Guo, H; Peterson, KA
      Accurate ab initio near-equilibrium potential energy and dipole moment functions of the ground electronic state of ozone

      JOURNAL OF CHEMICAL PHYSICS
    67. van Harrevelt, R; van Hemert, MC
      Photodissociation of water. I. Electronic structure calculations for the excited states

      JOURNAL OF CHEMICAL PHYSICS
    68. van Harrevelt, R; van Hemert, MC
      Photodissociation of water. II. Wave packet calculations for the photofragmentation of H2O and D2O in the (B)over-tilde band

      JOURNAL OF CHEMICAL PHYSICS
    69. Christoffel, KM; Bowman, JM
      Quantum scattering calculations of energy transfer and isomerization of HCN/HNC in collisions with Ar

      JOURNAL OF CHEMICAL PHYSICS
    70. Meng, QT; Zheng, YJ; Ding, SL
      Lie algebraic approach to Fermi resonance levels of CS2 and CO2

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    71. Hagelberg, F
      Pseudoprecession of triatomic systems by electron nuclear dynamics theory

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    72. Belmiloud, D; Jacon, M
      Rotation-vibration energy levels from recent potential energy surfaces forthe ground electronic states of NO2 and H2O

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    73. Bacic, Z
      Fully coupled six-dimensional calculations of rovibrational eigenstates offloppy four-atom molecules

      COMPUTER PHYSICS COMMUNICATIONS
    74. Cours, T; Rosmus, P; Tyuterev, VG
      Ab initio dipole moment function of H2S

      CHEMICAL PHYSICS LETTERS
    75. Xie, DQ; Guo, H; Bludsky, O; Nachtigall, P
      Absorption and resonance emission spectra of SO2((X)over-tilde(1)A(1)/(C)over-tilde(1)B(2)) calculated from ab initio potential energy and transitiondipole moment surfaces

      CHEMICAL PHYSICS LETTERS
    76. Hashimoto, N; Someda, K
      Intramolecular vibrational energy re-distribution of water molecule induced by local-mode excitation

      CHEMICAL PHYSICS LETTERS
    77. Osmann, G; Bunker, PR; Kraemer, WP; Jensen, P
      Coulomb explosion imaging: the CH2+, H2O+ and NH2+ ions as benchmarks

      CHEMICAL PHYSICS LETTERS
    78. Tyuterev, VG; Tashkun, SA; Schwenke, DW; Jensen, P; Cours, T; Barbe, A; Jacon, M
      Variational EKE-calculations of rovibrational energies of the ozone molecule from an empirical potential function

      CHEMICAL PHYSICS LETTERS
    79. Wang, LC; McCoy, AB
      Time-dependent studies of reaction dynamics: a test of mixed quantum/classical time-dependent self-consistent field approximations

      PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    80. Guo, H; Seideman, T
      Quantum mechanical study of photodissociation of oriented ClNO(S-1)

      PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    81. Polyansky, OL; Tennyson, J; Zobov, NF
      Spectroscopy from first principles: a breakthrough in water line assignments

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    82. Llanio-Trujillo, JL; Marques, JMC; Varandas, AJC
      Mode specificity study in unimolecular dissociation of nonrotating H2O, DHO, and MuHO molecules

      JOURNAL OF PHYSICAL CHEMISTRY A
    83. Billotto, R; Levis, RJ
      On the coupling mechanism of a 780 nm femtosecond laser with biphenyl, diphenylmethane, and diphenylethane

      JOURNAL OF PHYSICAL CHEMISTRY A
    84. Yamaguchi, Y; Hoffman, BC; Stephens, JC; Schaefer, HF
      Three lowest-lying electronic states of NH2

      JOURNAL OF PHYSICAL CHEMISTRY A
    85. Sakimoto, K
      A semiclassical study of vibrational and rotational transition in He+H-2 at suprathermal energies

      CHEMICAL PHYSICS
    86. Zheng, YJ; Ding, SL
      Algebraic method for determining the potential energy surface for nonlinear triatomic molecules

      CHEMICAL PHYSICS
    87. Lemus, R; Frank, A
      A local mode description of anharmonic vibrational excitations in linear molecules

      CHEMICAL PHYSICS
    88. Skodje, RT; Sadeghi, R; Krause, JL
      Control of transition state spectra: a variational algorithm

      CHEMICAL PHYSICS
    89. Hagelberg, F
      Quantum dynamical studies of H-3

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    90. Peslherbe, GH; Wang, HB; Hase, WL
      Monte Carlo sampling for classical trajectory simulations

      MONTE CARLO METHODS IN CHEMICAL PHYSICS
    91. Heidinger, LE
      Calculation of an atom-surface scattering model using the S-matrix KVP

      SURFACE SCIENCE
    92. Frank, A; Lemus, R
      Nuclear algebraic methods: application to molecular vibrations

      REVISTA MEXICANA DE FISICA
    93. Peric, M; Marian, CM; Engels, B
      Theoretical investigation of the Renner-Teller effect in Delta electronic states of tetra-atomic molecules. 1. Variational calculation of vibronic structure in the 1(1)Delta(g) state of B2H2

      MOLECULAR PHYSICS
    94. Kochikov, IV; Tarasov, YI; Spiridonov, VP; Kuramshina, GM; Yagola, AG; Saakjan, AS; Popik, MV; Samdal, S
      Extension of a regularizing algorithm for the determination of equilibriumgeometry and force field of free molecules from joint use of electron diffraction, molecular spectroscopy and ab initio data on systems with large-amplitude oscillatory motion

      JOURNAL OF MOLECULAR STRUCTURE
    95. Bunker, PR; Bludsky, O; Jensen, P; Wesolowski, SS; Van Huis, TJ; Yamaguchi, Y; Schaefer, HF
      The H2O++ ground state potential energy surface

      JOURNAL OF MOLECULAR SPECTROSCOPY
    96. Tyuterev, VG; Tashkun, S; Jensen, P; Barbe, A; Cours, T
      Determination of the effective ground state potential energy function of ozone from high-resolution infrared spectra

      JOURNAL OF MOLECULAR SPECTROSCOPY
    97. Osmann, G; Bunker, PR; Jensen, P; Buenker, RJ; Gu, JP; Hirsch, G
      A theoretical investigation of the Renner interactions and magnetic dipoletransitions in the (A)over-tilde-(X)over-tilde electronic band system of HO2

      JOURNAL OF MOLECULAR SPECTROSCOPY
    98. Adam, AG; Athanassenas, K; Gillett, DA; Kingston, CT; Merer, AJ; Peers, JRD; Rixon, SJ
      Electronic spectra of YOH and YOD in the visible region: Strong vibronic coupling between the (B)over-tilde(1)II and (C)over-tilde(1)Sigma(+) states

      JOURNAL OF MOLECULAR SPECTROSCOPY
    99. Zunga, J; Alacid, M; Bastida, A; Carvajal, FJ; Requena, A
      Determination of a potential energy surface for CO2 using generalized internal vibrational coordinates

      JOURNAL OF MOLECULAR SPECTROSCOPY
    100. Bachir, IH; Huet, TR; Destombes, JL; Vervloet, M
      A combined analysis of laser optogalvanic and fourier transform emission spectra of NH2 near its barrier to linearity

      JOURNAL OF MOLECULAR SPECTROSCOPY


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Documento generato il 08/08/20 alle ore 08:22:08