메뉴 건너뛰기




Volumn 119, Issue 50, 2015, Pages 12417-12433

One Million Quantum States of Benzene

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; GROUND STATE; PHASE SPACE METHODS;

EID: 84950316481     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/acs.jpca.5b07868     Document Type: Article
Times cited : (39)

References (34)
  • 2
    • 79951519445 scopus 로고    scopus 로고
    • Using nonproduct quadrature grids to solve the vibrational Schrödinger equation in 12D
    • Avila, G.; Carrington, T., Jr. Using nonproduct quadrature grids to solve the vibrational Schrödinger equation in 12D J. Chem. Phys. 2011, 134, 054126 10.1063/1.3549817
    • (2011) J. Chem. Phys. , vol.134 , pp. 054126
    • Avila, G.1    Carrington, T.2
  • 3
    • 84868703821 scopus 로고    scopus 로고
    • Solving the vibrational Schrödinger equation using bases pruned to include strongly coupled functions and compatible quadratures
    • Avila, G.; Carrington, T., Jr. Solving the vibrational Schrödinger equation using bases pruned to include strongly coupled functions and compatible quadratures J. Chem. Phys. 2012, 137, 174108 10.1063/1.4764099
    • (2012) J. Chem. Phys. , vol.137 , pp. 174108
    • Avila, G.1    Carrington, T.2
  • 4
    • 84923229352 scopus 로고    scopus 로고
    • Large scale quantum dynamics calculations: Ten thousand quantum states of acetonitrile
    • Halverson, T.; Poirier, B. Large scale quantum dynamics calculations: Ten thousand quantum states of acetonitrile Chem. Phys. Lett. 2015, 624, 37-42 10.1016/j.cplett.2015.02.004
    • (2015) Chem. Phys. Lett. , vol.624 , pp. 37-42
    • Halverson, T.1    Poirier, B.2
  • 5
    • 84901752457 scopus 로고    scopus 로고
    • 2NH using a phase space wavelet basis
    • 2NH using a phase space wavelet basis J. Chem. Phys. 2014, 140, 204112 10.1063/1.4879216
    • (2014) J. Chem. Phys. , vol.140 , pp. 204112
    • Halverson, T.1    Poirier, B.2
  • 6
    • 33749319471 scopus 로고    scopus 로고
    • Improving the accuracy of Weyl-Heisenberg wavelet and symmetrized Gaussian representations using customized phase-space-region operators
    • Lombardini, R.; Poirier, B. Improving the accuracy of Weyl-Heisenberg wavelet and symmetrized Gaussian representations using customized phase-space-region operators Phys. Rev. E 2006, 74, 036705 10.1103/PhysRevE.74.036705
    • (2006) Phys. Rev. e , vol.74 , pp. 036705
    • Lombardini, R.1    Poirier, B.2
  • 7
    • 0001685974 scopus 로고
    • Semiclassical Gaussian basis set method for molecular vibrational wave functions
    • Davis, M. J.; Heller, E. J. Semiclassical Gaussian basis set method for molecular vibrational wave functions J. Chem. Phys. 1979, 71, 3383-3395 10.1063/1.438727
    • (1979) J. Chem. Phys. , vol.71 , pp. 3383-3395
    • Davis, M.J.1    Heller, E.J.2
  • 9
    • 84990575058 scopus 로고
    • Orthonormal bases of compactly supported wavelets
    • Daubechies, I. Orthonormal bases of compactly supported wavelets Commun. Pure Appl. Math. 1988, 41, 909-996 10.1002/cpa.3160410705
    • (1988) Commun. Pure Appl. Math. , vol.41 , pp. 909-996
    • Daubechies, I.1
  • 10
    • 0025482241 scopus 로고
    • The wavelet transform, time-frequency localization and signal analysis
    • Daubechies, I. The wavelet transform, time-frequency localization and signal analysis IEEE Trans. Inf. Theory 1990, 36, 961-1005 10.1109/18.57199
    • (1990) IEEE Trans. Inf. Theory , vol.36 , pp. 961-1005
    • Daubechies, I.1
  • 11
    • 0001196089 scopus 로고
    • A simple Wilson orthonormal bases with exponential decay
    • Daubechies, I.; Jaffard, S.; Journé, J. A simple Wilson orthonormal bases with exponential decay SIAM J. Math. Anal. 1991, 22, 554-573 10.1137/0522035
    • (1991) SIAM J. Math. Anal. , vol.22 , pp. 554-573
    • Daubechies, I.1    Jaffard, S.2    Journé, J.3
  • 15
    • 0034359313 scopus 로고    scopus 로고
    • Algebraically Self-Consistent Quasiclassical Approximation on Phase Space
    • Poirier, B. Algebraically Self-Consistent Quasiclassical Approximation on Phase Space Found. Phys. 2000, 30, 1191-1226 10.1023/A:1003632404712
    • (2000) Found. Phys. , vol.30 , pp. 1191-1226
    • Poirier, B.1
  • 16
    • 0842333642 scopus 로고    scopus 로고
    • Using wavelets to extend quantum dynamics calculations to ten or more degrees of freedom
    • Poirier, B. Using wavelets to extend quantum dynamics calculations to ten or more degrees of freedom J. Theor. Comput. Chem. 2003, 2, 65-72 10.1142/S0219633603000380
    • (2003) J. Theor. Comput. Chem. , vol.2 , pp. 65-72
    • Poirier, B.1
  • 17
    • 3442893243 scopus 로고    scopus 로고
    • Quantum dynamics calculations using symmetrized, orthogonal Weyl-Heisenberg wavelets with a phase space truncation scheme: II. Construction and optimization
    • Poirier, B.; Salam, A. Quantum dynamics calculations using symmetrized, orthogonal Weyl-Heisenberg wavelets with a phase space truncation scheme: II. Construction and optimization J. Chem. Phys. 2004, 121, 1690-1703 10.1063/1.1767511
    • (2004) J. Chem. Phys. , vol.121 , pp. 1690-1703
    • Poirier, B.1    Salam, A.2
  • 18
    • 3442889358 scopus 로고    scopus 로고
    • Quantum dynamics calculations using symmetrized, orthogonal Weyl-Heisenberg wavelets with a phase space truncation scheme: III. Representations and calculations
    • Poirier, B.; Salam, A. Quantum dynamics calculations using symmetrized, orthogonal Weyl-Heisenberg wavelets with a phase space truncation scheme: III. Representations and calculations J. Chem. Phys. 2004, 121, 1704-1724 10.1063/1.1767512
    • (2004) J. Chem. Phys. , vol.121 , pp. 1704-1724
    • Poirier, B.1    Salam, A.2
  • 19
    • 84871240486 scopus 로고    scopus 로고
    • Accurate quantum dynamics calculations using symmetrized Gaussians on a doubly dense von Neumann lattice
    • Halverson, T.; Poirier, B. Accurate quantum dynamics calculations using symmetrized Gaussians on a doubly dense Von Neumann lattice J. Chem. Phys. 2012, 137, 224101 10.1063/1.4769402
    • (2012) J. Chem. Phys. , vol.137 , pp. 224101
    • Halverson, T.1    Poirier, B.2
  • 20
    • 84873162802 scopus 로고    scopus 로고
    • The "mULTIMODE" approach to ro-vibrational spectroscopy
    • Carter, S.; Bowman, J. M.; Sharma, A. R. The "MULTIMODE" approach to ro-vibrational spectroscopy AIP Conf. Proc. 2009, 1504, 465-466 10.1063/1.4771742
    • (2009) AIP Conf. Proc. , vol.1504 , pp. 465-466
    • Carter, S.1    Bowman, J.M.2    Sharma, A.R.3
  • 21
    • 0001258071 scopus 로고
    • Higher analytic derivatives. IV. Anharmonic effects in the benzene spectrum
    • Maslen, P. E.; Handy, N. C.; Amos, R. D.; Jayatilaka, D. Higher analytic derivatives. IV. Anharmonic effects in the benzene spectrum J. Chem. Phys. 1992, 97, 4233-4254 10.1063/1.463926
    • (1992) J. Chem. Phys. , vol.97 , pp. 4233-4254
    • Maslen, P.E.1    Handy, N.C.2    Amos, R.D.3    Jayatilaka, D.4
  • 22
    • 0009525360 scopus 로고
    • Quantenmechanik und Gruppentheorie
    • Weyl, H. Quantenmechanik und Gruppentheorie Eur. Phys. J. A 1927, 46, 1-46 10.1007/BF02055756
    • (1927) Eur. Phys. J. A , vol.46 , pp. 1-46
    • Weyl, H.1
  • 23
    • 33745014742 scopus 로고
    • On the Quantum Correction for Thermodynamic Equilibrium
    • Wigner, E. On the Quantum Correction For Thermodynamic Equilibrium Phys. Rev. 1932, 40, 749-759 10.1103/PhysRev.40.749
    • (1932) Phys. Rev. , vol.40 , pp. 749-759
    • Wigner, E.1
  • 24
    • 34547303281 scopus 로고
    • Distribution Functions in Physics: Fundamentals
    • Hillery, M.; OConnell, R. F.; Scully, M. O.; Wigner, E. P. Distribution Functions in Physics: Fundamentals Phys. Rep. 1984, 106, 121-167 10.1016/0370-1573(84)90160-1
    • (1984) Phys. Rep. , vol.106 , pp. 121-167
    • Hillery, M.1    O'Connell, R.F.2    Scully, M.O.3    Wigner, E.P.4
  • 25
    • 0042100474 scopus 로고
    • The Normal Modes and Frequencies of Vibration of the Regular Plane Hexagon Model of the Benzene Molecule
    • Wilson, E. B., Jr. The Normal Modes and Frequencies of Vibration of the Regular Plane Hexagon Model of the Benzene Molecule Phys. Rev. 1934, 45, 706-714 10.1103/PhysRev.45.706
    • (1934) Phys. Rev. , vol.45 , pp. 706-714
    • Wilson, E.B.1
  • 26
    • 0000038326 scopus 로고
    • Anharmonic corrections to vibrational transition intensities
    • Willetts, A.; Handy, N. C.; Green, W. H.; Jayatilaka, D. Anharmonic corrections to vibrational transition intensities J. Phys. Chem. 1990, 94, 5608-5616 10.1021/j100377a038
    • (1990) J. Phys. Chem. , vol.94 , pp. 5608-5616
    • Willetts, A.1    Handy, N.C.2    Green, W.H.3    Jayatilaka, D.4
  • 28
    • 33751499022 scopus 로고
    • A benchmark vibrational potential surface: Ground-state benzene
    • Goodman, L.; Ozkabak, A. G.; Thakur, S. N. A benchmark vibrational potential surface: ground-state benzene J. Phys. Chem. 1991, 95, 9044-9058 10.1021/j100176a008
    • (1991) J. Phys. Chem. , vol.95 , pp. 9044-9058
    • Goodman, L.1    Ozkabak, A.G.2    Thakur, S.N.3
  • 29
    • 50549185800 scopus 로고
    • The cubic anharmonic potential function of polyatomic molecules
    • Henry, L.; Amat, G. The cubic anharmonic potential function of polyatomic molecules J. Mol. Spectrosc. 1960, 5, 319-325 10.1016/0022-2852(61)90096-0
    • (1960) J. Mol. Spectrosc. , vol.5 , pp. 319-325
    • Henry, L.1    Amat, G.2
  • 30
    • 5344229937 scopus 로고
    • The quartic anharmonic potential function of polyatomic molecules
    • Henry, L.; Amat, G. The quartic anharmonic potential function of polyatomic molecules J. Mol. Spectrosc. 1965, 15, 168-179 10.1016/0022-2852(65)90034-2
    • (1965) J. Mol. Spectrosc. , vol.15 , pp. 168-179
    • Henry, L.1    Amat, G.2
  • 32
    • 0000713439 scopus 로고    scopus 로고
    • Phase space optimization of quantum representations: Direct product basis sets
    • Poirier, B.; Light, J. C. Phase space optimization of quantum representations: Direct product basis sets J. Chem. Phys. 1999, 111, 4869-4885 10.1063/1.479747
    • (1999) J. Chem. Phys. , vol.111 , pp. 4869-4885
    • Poirier, B.1    Light, J.C.2
  • 34
    • 34547926229 scopus 로고    scopus 로고
    • Rovibrational spectroscopy calculations of neon dimer using a phase space truncated Weyl-Heisenberg wavelet basis
    • Lombardini, R.; Poirier, B. Rovibrational spectroscopy calculations of neon dimer using a phase space truncated Weyl-Heisenberg wavelet basis J. Chem. Phys. 2006, 124, 144107 10.1063/1.2187473
    • (2006) J. Chem. Phys. , vol.124 , pp. 144107
    • Lombardini, R.1    Poirier, B.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.