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Volumn 114, Issue 3, 2010, Pages 1255-1269

Vibrational symmetry breaking of NO3- in aqueous solution: NO asymmetric stretch frequency distribution and mean splitting

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS SOLUTIONS; BOLTZMANN; DILUTE SOLUTION; EIGENSTATES; EIGENVALUE DISTRIBUTIONS; ENERGY DISTRIBUTIONS; FORCE GRADIENTS; FREQUENCY DISTRIBUTIONS; IN-PLANE; INFRARED AND RAMAN SPECTRA; ISOLATED ANIONS; MOLECULAR DYNAMICS SIMULATIONS; SPLITTINGS; STRETCH EXCITATION; THEORETICAL STUDY; VIBRATIONAL SYMMETRIES;

EID: 77249177663     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp903626t     Document Type: Article
Times cited : (22)

References (63)
  • 30
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    • -1) is IR-disallowed for the isolated anion but is visible in aqueous solution.
    • -1) is IR-disallowed for the isolated anion but is visible in aqueous solution.
  • 32
    • 77249158019 scopus 로고    scopus 로고
    • Ph.D. Thesis, UPMC (Paris 6) and ENS-Paris
    • Boisson, J. Ph.D. Thesis, UPMC (Paris 6) and ENS-Paris, 2008.
    • (2008)
    • Boisson, J.1
  • 35
    • 0001576208 scopus 로고    scopus 로고
    • It has been shown previously that the constant part of these average force gradients could result in blue shifting relative to the vacuum
    • It has been shown previously that the constant part of these average force gradients could result in blue shifting relative to the vacuum: Rey, R.; Hynes, J. T. J. Chem. Phys. 1998, 108, 142-153.
    • (1998) J. Chem. Phys. , vol.108 , pp. 142-153
    • Rey, R.1    Hynes, J.T.2
  • 42
    • 77249126563 scopus 로고    scopus 로고
    • -1.
    • -1.
  • 43
    • 77249166208 scopus 로고    scopus 로고
    • 2 is already small (see eq 13), these additions can be ignored.
    • 2 is already small (see eq 13), these additions can be ignored.
  • 44
    • 77249131393 scopus 로고    scopus 로고
    • -1, owing to the Maxwell Boltzmann shape of the distribution.
    • -1, owing to the Maxwell Boltzmann shape of the distribution.
  • 45
    • 0004060193 scopus 로고
    • Apropos the basis set, we actually use a "polar" version that is related to the traditional set by a complex linear transformation. This alternate basis is well suited for the treatment of degenerate vibrations and renders the identification and application of symmetry properties very simple; see: Wiley: New York, In particular, each polar basis function is either already of a defined symmetry type or requires only a pair combination. Once the eigenstates are computed in this basis, we switch back to the traditional basis at a suitable stage.
    • Apropos the basis set, we actually use a "polar" version that is related to the traditional set by a complex linear transformation. This alternate basis is well suited for the treatment of degenerate vibrations and renders the identification and application of symmetry properties very simple; see: Cohen-Tannoudji, C.; Diu, B.; Laloeμ, F. Quantum Mechanics; Wiley: New York, 1977; Vol.1. In particular, each polar basis function is either already of a defined symmetry type or requires only a pair combination. Once the eigenstates are computed in this basis, we switch back to the traditional basis at a suitable stage.
    • (1977) Quantum Mechanics , vol.1
    • Cohen-Tannoudji, C.1    Diu, B.2    Laloe, F.3
  • 46
    • 77249136481 scopus 로고    scopus 로고
    • 3 excitation decay to the water solvent is via the 2ν4 states as the doorway.
    • 3 excitation decay to the water solvent is via the 2ν4 states as the doorway.
  • 47
    • 77249115847 scopus 로고    scopus 로고
    • o,l, that occur along the diagonal in eq 15 will be replaced by their all-mode values. The latter are given in Table 2.
    • o,l, that occur along the diagonal in eq 15 will be replaced by their all-mode values. The latter are given in Table 2.
  • 48
    • 0003437218 scopus 로고
    • This frequency shift is incorrect for Q1 itself. The appropriate treatment may be found, for instance, in: 2nd ed.; Addison-Wesley: Reading, MA, However, we do not need such refinement to make our case presently.
    • This frequency shift is incorrect for Q1 itself. The appropriate treatment may be found, for instance, in: Goldstein, H. Classical Mechanics, 2nd ed.; Addison-Wesley: Reading, MA, 1980. However, we do not need such refinement to make our case presently.
    • (1980) Classical Mechanics
    • Goldstein, H.1
  • 49
    • 77249102201 scopus 로고    scopus 로고
    • 2 is symmetry-disallowed.
    • 2) is symmetry-disallowed.
  • 50
    • 77249170396 scopus 로고    scopus 로고
    • 3 in character.
    • 3 in character.
  • 56
    • 77249163831 scopus 로고    scopus 로고
    • Ramesh, S. G.; Re, S.; Boisson J.; Hynes, J. T. Unpublished.
    • Ramesh, S. G.; Re, S.; Boisson J.; Hynes, J. T. Unpublished.
  • 62


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.