메뉴 건너뛰기




Volumn 108, Issue 8, 1998, Pages 3277-3285

Generalized molecular mechanics including quantum electronic structure variation of polar solvents. I. Theoretical formulation via a truncated adiabatic basis set description

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000154633     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475724     Document Type: Article
Times cited : (29)

References (73)
  • 3
    • 0002696949 scopus 로고
    • For a recent review on MD studies of assorted chemical reactions in solution, see R. M. Whitnell and K. R. Wilson, Rev. Comp. Chem. 4, 67 (1993).
    • (1993) Rev. Comp. Chem. , vol.4 , pp. 67
    • Whitnell, R.M.1    Wilson, K.R.2
  • 10
    • 9144247871 scopus 로고
    • B. Guillot, J. Chem. Phys. 95, 1543 (1991); B. Guillot and Y. Guissani, in Collison- and Interaction-Induced Spectroscopy, edited by G. C. Tabisz and M. N. Neuman (Kluwer, Dordrecht, 1995).
    • (1991) J. Chem. Phys. , vol.95 , pp. 1543
    • Guillot, B.1
  • 15
    • 33751151322 scopus 로고    scopus 로고
    • (b) ibid. 100, 1392 (1996)
    • (1996) J. Phys. Chem. , vol.100 , pp. 1392
  • 21
    • 36549102663 scopus 로고
    • M. Sprik and M. L. Klein, J. Chem. Phys. 89, 7556 (1988); K. Watanabe and M. L. Klein, Chem. Phys. 131, 157 (1989).
    • (1988) J. Chem. Phys. , vol.89 , pp. 7556
    • Sprik, M.1    Klein, M.L.2
  • 22
    • 0001196127 scopus 로고
    • M. Sprik and M. L. Klein, J. Chem. Phys. 89, 7556 (1988); K. Watanabe and M. L. Klein, Chem. Phys. 131, 157 (1989).
    • (1989) Chem. Phys. , vol.131 , pp. 157
    • Watanabe, K.1    Klein, M.L.2
  • 27
    • 33645724429 scopus 로고
    • P. Cieplak, P. Kollman, and T. Lybrand, J. Chem. Phys. 91, 6755 (1990); J. W. Caldwell and P. A. Kollman, J. Phys. Chem. 99, 6208 (1995).
    • (1995) J. Phys. Chem. , vol.99 , pp. 6208
    • Caldwell, J.W.1    Kollman, P.A.2
  • 29
    • 0000804990 scopus 로고
    • S.-B. Zhu, S. Yao, J.-B. Zhu, S. Singh, and G. W. Robinson, J. Phys. Chem. 95, 6211 (1991); S.-B. Zhu, S. Singh, and G. W. Robinson, J. Chem. Phys. 95, 2791 (1991).
    • (1991) J. Chem. Phys. , vol.95 , pp. 2791
    • Zhu, S.-B.1    Singh, S.2    Robinson, G.W.3
  • 31
    • 36449006584 scopus 로고
    • L. X. Dang, J. Chem. Phys. 97, 2659 (1992); D. E. Smith and L. X. Dang. ibid. 100, 3757 (1994); L. X. Dang and T.-M. Chang, ibid. 106, 8149 (1997).
    • (1992) J. Chem. Phys. , vol.97 , pp. 2659
    • Dang, L.X.1
  • 32
    • 0011108916 scopus 로고
    • L. X. Dang, J. Chem. Phys. 97, 2659 (1992); D. E. Smith and L. X. Dang. ibid. 100, 3757 (1994); L. X. Dang and T.-M. Chang, ibid. 106, 8149 (1997).
    • (1994) J. Chem. Phys. , vol.100 , pp. 3757
    • Smith, D.E.1    Dang, L.X.2
  • 33
    • 0000651116 scopus 로고    scopus 로고
    • L. X. Dang, J. Chem. Phys. 97, 2659 (1992); D. E. Smith and L. X. Dang. ibid. 100, 3757 (1994); L. X. Dang and T.-M. Chang, ibid. 106, 8149 (1997).
    • (1997) J. Chem. Phys. , vol.106 , pp. 8149
    • Dang, L.X.1    Chang, T.-M.2
  • 44
    • 85034286251 scopus 로고    scopus 로고
    • note
    • In some special cases where the ground and excited states of the chromophore are (nearly) decoupled (either due to symmetry or due to a large energy gap), then the SCF method will yield physically meaningful excited states. See, e.g., Ref. 34.
  • 47
    • 33947720487 scopus 로고
    • B. Hartke and E. A. Carter, Chem. Phys. Lett. 189, 358 (1992); J. Chem. Phys. 97, 6569 (1992).
    • (1992) J. Chem. Phys. , vol.97 , pp. 6569
  • 48
    • 26544447599 scopus 로고
    • K. Laasonen, M. Sprik, M. Parrinello, and R. Car, J. Chem. Phys. 99, 9080 (1993); K. Laasonen, M. Parrinello, R. Car, C. Lee, and D. Vanderbilt, Chem. Phys. Lett. 207, 208 (1993); M. Tuckerman, K. Laasonen, M. Sprik, and M. Parrinello, J. Phys. Chem. 99, 5749 (1995).
    • (1993) J. Chem. Phys. , vol.99 , pp. 9080
    • Laasonen, K.1    Sprik, M.2    Parrinello, M.3    Car, R.4
  • 49
    • 0000277156 scopus 로고
    • K. Laasonen, M. Sprik, M. Parrinello, and R. Car, J. Chem. Phys. 99, 9080 (1993); K. Laasonen, M. Parrinello, R. Car, C. Lee, and D. Vanderbilt, Chem. Phys. Lett. 207, 208 (1993); M. Tuckerman, K. Laasonen, M. Sprik, and M. Parrinello, J. Phys. Chem. 99, 5749 (1995).
    • (1993) Chem. Phys. Lett. , vol.207 , pp. 208
    • Laasonen, K.1    Parrinello, M.2    Car, R.3    Lee, C.4    Vanderbilt, D.5
  • 50
    • 0542436236 scopus 로고
    • K. Laasonen, M. Sprik, M. Parrinello, and R. Car, J. Chem. Phys. 99, 9080 (1993); K. Laasonen, M. Parrinello, R. Car, C. Lee, and D. Vanderbilt, Chem. Phys. Lett. 207, 208 (1993); M. Tuckerman, K. Laasonen, M. Sprik, and M. Parrinello, J. Phys. Chem. 99, 5749 (1995).
    • (1995) J. Phys. Chem. , vol.99 , pp. 5749
    • Tuckerman, M.1    Laasonen, K.2    Sprik, M.3    Parrinello, M.4
  • 57
    • 0043141259 scopus 로고
    • A. Warshel and R. M. Weiss, J. Am. Chem. Soc. 102, 6218 (1980), A. Warshel, Computer Modeling of Chemical Reactions in Enzymes and Solutions (Wiley, New York, 1991).
    • (1980) J. Am. Chem. Soc. , vol.102 , pp. 6218
    • Warshel, A.1    Weiss, R.M.2
  • 59
    • 0001625966 scopus 로고
    • A. Pross and S. S. Shaik, Ace. Chem. Res. 16, 363 (1983); A. Pross, ibid. 18, 212 (1985); S. S. Shaik, J. Org. Chem. 52, 1563 (1982).
    • (1983) Ace. Chem. Res. , vol.16 , pp. 363
    • Pross, A.1    Shaik, S.S.2
  • 60
    • 0001621079 scopus 로고
    • A. Pross and S. S. Shaik, Ace. Chem. Res. 16, 363 (1983); A. Pross, ibid. 18, 212 (1985); S. S. Shaik, J. Org. Chem. 52, 1563 (1982).
    • (1985) Ace. Chem. Res. , vol.18 , pp. 212
    • Pross, A.1
  • 61
    • 33845282552 scopus 로고
    • A. Pross and S. S. Shaik, Ace. Chem. Res. 16, 363 (1983); A. Pross, ibid. 18, 212 (1985); S. S. Shaik, J. Org. Chem. 52, 1563 (1982).
    • (1982) J. Org. Chem. , vol.52 , pp. 1563
    • Shaik, S.S.1
  • 63
    • 0000143634 scopus 로고
    • H. J. Kim and J. T. Hynes, J. Am. Chem. Soc. 114, 10508, 10528 (1992); J. R. Mathis, H. J. Kim, and J. T. Hynes, ibid. 115, 8248 (1993).
    • (1992) J. Am. Chem. Soc. , vol.114 , pp. 10508
    • Kim, H.J.1    Hynes, J.T.2
  • 65
    • 85034286254 scopus 로고    scopus 로고
    • note
    • If rather large transition dipole moments and/or small energy gaps are employed for the basis functions, one could easily reproduce the experimental values for the polarizability tensor. However, in order to maintain the realism for our TAB representation, we do not adopt this approach here.
  • 67
    • 0003608171 scopus 로고
    • edited by D. Steele and J. Yarwood Elsevier, Amsterdam, See also B. M. Ladanyi there
    • For a recent review, see, e.g., P. A. Madden, in Spectroscopy and Relaxation of Molecular Liquids, edited by D. Steele and J. Yarwood (Elsevier, Amsterdam, 1991). See also B. M. Ladanyi there.
    • (1991) Spectroscopy and Relaxation of Molecular Liquids
    • Madden, P.A.1
  • 68
    • 84946455564 scopus 로고
    • For the importance of the anisotropic dispersion in crystal structure, see, e.g., E. Burgos, C. S. Murthy, and R. Righini, Mol. Phys. 47, 1391 (1982).
    • (1982) Mol. Phys. , vol.47 , pp. 1391
    • Burgos, E.1    Murthy, C.S.2    Righini, R.3
  • 70
    • 85034284852 scopus 로고    scopus 로고
    • note
    • In MD study of water in II, we employ three real sites, corresponding to the oxygen and two hydrogen atoms and two fictitious out-of-plane sites.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.