메뉴 건너뛰기




Volumn 134, Issue 3, 2011, Pages

Strongly correlated mechanisms of a photoexcited radical reaction from the anti-Hermitian contracted Schrdinger equation

Author keywords

[No Author keywords available]

Indexed keywords

ALLYL RADICALS; ARBITRARY SPIN; CYCLOPROPYL; ENERGY DIFFERENCES; EXPERIMENTAL DATA; HERMITIANS; INTERCONVERSIONS; MULTI REFERENCE; MULTI REFERENCE CONFIGURATION INTERACTIONS; MULTIREFERENCE METHODS; ORBITALS; RADICAL REACTIONS; REDUCED-DENSITY-MATRIX; RING CLOSURES; SCHRDINGER EQUATIONS; STRONG ELECTRON CORRELATIONS; THIRD-ORDER PERTURBATION; TRANSITION STATE;

EID: 79551618357     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3526298     Document Type: Article
Times cited : (21)

References (72)
  • 4
    • 36149015994 scopus 로고
    • 10.1103/RevModPhys.35.668
    • A. J. Coleman, Rev. Mod. Phys. 35, 668 (1963). 10.1103/RevModPhys.35.668
    • (1963) Rev. Mod. Phys. , vol.35 , pp. 668
    • Coleman, A.J.1
  • 7
    • 0036997511 scopus 로고    scopus 로고
    • 10.1103/PhysRevA.66.062503
    • D. A. Mazziotti, Phys. Rev. A 65, 062503 (2002); 10.1103/PhysRevA.66. 062503
    • (2002) Phys. Rev. A , vol.65 , pp. 062503
    • Mazziotti, D.A.1
  • 8
    • 37649028080 scopus 로고    scopus 로고
    • Realization of quantum chemistry without wave functions through first-order semidefinite programming
    • DOI 10.1103/PhysRevLett.93.213001, 213001
    • Phys. Rev. Lett. 93, 213001 (2004); 10.1103/PhysRevLett.93.213001 (Pubitemid 40011376)
    • (2004) Physical Review Letters , vol.93 , Issue.21 , pp. 2130011-2130014
    • Mazziotti, D.A.1
  • 9
    • 11144324409 scopus 로고    scopus 로고
    • First-order semidefinite programming for the direct determination of two-electron reduced density matrices with application to many-electron atoms and molecules
    • DOI 10.1063/1.1810134, 10
    • J. Chem. Phys. 121, 10957 (2004); 10.1063/1.1810134 (Pubitemid 40020633)
    • (2004) Journal of Chemical Physics , vol.121 , Issue.22 , pp. 10957-10966
    • Mazziotti, D.A.1
  • 10
    • 33748313131 scopus 로고    scopus 로고
    • Variational reduced-density-matrix method using three-particle N -representability conditions with application to many-electron molecules
    • DOI 10.1103/PhysRevA.74.032501
    • Phys. Rev. A 74, 032501 (2006); 10.1103/PhysRevA.74.032501 (Pubitemid 44330449)
    • (2006) Physical Review A - Atomic, Molecular, and Optical Physics , vol.74 , Issue.3 , pp. 032501
    • Mazziotti, D.A.1
  • 11
    • 33645502170 scopus 로고    scopus 로고
    • 10.1021/ar050029d
    • Acc. Chem. Res. 39, 207 (2006). 10.1021/ar050029d
    • (2006) Acc. Chem. Res. , vol.39 , pp. 207
  • 19
  • 21
    • 57949085898 scopus 로고    scopus 로고
    • 10.1103/PhysRevLett.101.253002
    • Phys. Rev. Lett. 101, 253002 (2008); 10.1103/PhysRevLett.101.253002
    • (2008) Phys. Rev. Lett. , vol.101 , pp. 253002
  • 22
    • 77954184924 scopus 로고    scopus 로고
    • 10.1103/PhysRevA.81.062515
    • Phys. Rev. A. 81, 062515 (2010). 10.1103/PhysRevA.81.062515
    • (2010) Phys. Rev. A. , vol.81 , pp. 062515
  • 24
  • 25
    • 0032095334 scopus 로고    scopus 로고
    • 10.1103/PhysRevA.57.4219
    • D. A. Mazziotti, Phys. Rev. A 57, 4219 (1998). 10.1103/PhysRevA.57.4219
    • (1998) Phys. Rev. A , vol.57 , pp. 4219
    • Mazziotti, D.A.1
  • 26
    • 33749493256 scopus 로고    scopus 로고
    • Anti-hermitian contracted Schroüdinger equation: Direct determination of the two-electron reduced density matrices of many-electron molecules
    • DOI 10.1103/PhysRevLett.97.143002
    • D. A. Mazziotti, Phys. Rev. Lett. 97, 143002 (2006); 10.1103/PhysRevLett. 97.143002 (Pubitemid 44522671)
    • (2006) Physical Review Letters , vol.97 , Issue.14 , pp. 143002
    • Mazziotti, D.A.1
  • 28
    • 33846977372 scopus 로고    scopus 로고
    • 10.1103/PhysRevA.75.022505
    • D. A. Mazziotti, Phys. Rev. A 75, 022505 (2007); 10.1103/PhysRevA.75. 022505
    • (2007) Phys. Rev. A , vol.75 , pp. 022505
    • Mazziotti, D.A.1
  • 29
    • 34248332586 scopus 로고    scopus 로고
    • Two-electron reduced density matrices from the anti-Hermitian contracted Schroüdinger equation: Enhanced energies and properties with larger basis sets
    • DOI 10.1063/1.2723115
    • J. Chem. Phys. 126, 184101 (2007). 10.1063/1.2723115 (Pubitemid 46743601)
    • (2007) Journal of Chemical Physics , vol.126 , Issue.18 , pp. 184101
    • Mazziotti, D.A.1
  • 30
    • 38049160749 scopus 로고    scopus 로고
    • 10.1021/jp076097u
    • D. A. Mazziotti, J. Phys. Chem. A 111, 12635 (2007). 10.1021/jp076097u
    • (2007) J. Phys. Chem. A , vol.111 , pp. 12635
    • Mazziotti, D.A.1
  • 31
    • 36048989623 scopus 로고    scopus 로고
    • Multireference many-electron correlation energies from two-electron reduced density matrices computed by solving the anti-Hermitian contracted Schroüdinger equation
    • DOI 10.1103/PhysRevA.76.052502
    • D. A. Mazziotti, Phys. Rev. A 76, 052502 (2007); 10.1103/PhysRevA.76. 052502 (Pubitemid 350085079)
    • (2007) Physical Review A - Atomic, Molecular, and Optical Physics , vol.76 , Issue.5 , pp. 052502
    • Mazziotti, D.A.1
  • 32
    • 58149145453 scopus 로고    scopus 로고
    • J. Phys. Chem. A 112, 13684 (2008).
    • (2008) J. Phys. Chem. A , vol.112 , pp. 13684
  • 34
  • 39
    • 36048939204 scopus 로고    scopus 로고
    • Theor. Chem. Acc. 118, 503509 (2008);
    • (2008) Theor. Chem. Acc. , vol.118 , pp. 503509
  • 41
    • 0032546701 scopus 로고    scopus 로고
    • 10.1016/S0009-2614(98)00470-9
    • D. A. Mazziotti, Chem. Phys. Lett. 289, 419 (1998); 10.1016/S0009- 2614(98)00470-9
    • (1998) Chem. Phys. Lett. , vol.289 , pp. 419
    • Mazziotti, D.A.1
  • 44
    • 0000812076 scopus 로고    scopus 로고
    • 10.1103/PhysRevA.60.3618
    • D. A. Mazziotti, Phys. Rev. A 60, 3618 (1999); 10.1103/PhysRevA.60.3618
    • (1999) Phys. Rev. A , vol.60 , pp. 3618
    • Mazziotti, D.A.1
  • 45
    • 0001692031 scopus 로고    scopus 로고
    • 10.1103/PhysRevA.60.4396
    • Phys. Rev. A. 60, 4396 (1999); 10.1103/PhysRevA.60.4396
    • (1999) Phys. Rev. A. , vol.60 , pp. 4396
  • 46
    • 0001496016 scopus 로고    scopus 로고
    • 10.1016/S0009-2614(00)00773-9
    • Chem. Phys. Lett. 326, 212 (2000). 10.1016/S0009-2614(00)00773-9
    • (2000) Chem. Phys. Lett. , vol.326 , pp. 212
  • 48
    • 34548678906 scopus 로고    scopus 로고
    • Cumulant reconstruction of the three-electron reduced density matrix in the anti-Hermitian contracted Schrödinger equation
    • DOI 10.1063/1.2768354
    • A. E. DePrince III and D. A. Mazziotti, J. Chem. Phys. 127, 104104 (2007). 10.1063/1.2768354 (Pubitemid 47416068)
    • (2007) Journal of Chemical Physics , vol.127 , Issue.10 , pp. 104104
    • Deprince, A.E.1    Mazziotti, D.A.2
  • 57
    • 0000178082 scopus 로고
    • 10.1103/PhysRevA.13.927
    • L. Cohen and C. Frishberg, Phys. Rev. A 13, 927 (1976). 10.1103/PhysRevA.13.927
    • (1976) Phys. Rev. A , vol.13 , pp. 927
    • Cohen, L.1    Frishberg, C.2
  • 58
    • 0002950606 scopus 로고
    • 10.1103/PhysRevA.14.41
    • H. Nakatsuji, Phys. Rev. A 14, 41 (1976). 10.1103/PhysRevA.14.41
    • (1976) Phys. Rev. A , vol.14 , pp. 41
    • Nakatsuji, H.1
  • 59
    • 0000888004 scopus 로고
    • 10.1103/PhysRevA.17.1257
    • J. E. Harriman, Phys. Rev. A 19, 1893 (1979). 10.1103/PhysRevA.17.1257
    • (1979) Phys. Rev. A , vol.19 , pp. 1893
    • Harriman, J.E.1
  • 64
    • 36849099976 scopus 로고
    • 10.1063/1.1727484
    • J. Cizek, J. Chem. Phys. 45, 4256 (1966). 10.1063/1.1727484
    • (1966) J. Chem. Phys. , vol.45 , pp. 4256
    • Cizek, J.1
  • 65
    • 29144514711 scopus 로고    scopus 로고
    • Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian
    • DOI 10.1063/1.2137318, 224105
    • P. Piecuch and M. Wloch, J. Chem. Phys. 123, 224105 (2005); 10.1063/1.2137318 (Pubitemid 41816305)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.22 , pp. 1-10
    • Piecuch, P.1    Wloch, M.2
  • 66
    • 36348992572 scopus 로고    scopus 로고
    • Extension of the renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed hamiltonian to open-shell systems: A benchmark study
    • DOI 10.1021/jp072535l
    • M. Wloch, J. Gour, and P. Piecuch, J. Phys. Chem. A 111, 11359 (2007). 10.1021/jp072535l (Pubitemid 350153481)
    • (2007) Journal of Physical Chemistry A , vol.111 , Issue.44 , pp. 11359-11382
    • Wloch, M.1    Gour, J.R.2    Piecuch, P.3
  • 68
    • 0001031742 scopus 로고    scopus 로고
    • 10.1080/00268979609482499
    • H.-J. Werner, Mol. Phys. 89, 645 (1996); 10.1080/00268979609482499
    • (1996) Mol. Phys. , vol.89 , pp. 645
    • Werner, H.-J.1
  • 70
    • 79551634049 scopus 로고    scopus 로고
    • MOLPRO, a package of ab initio program, version 2008.3, See
    • MOLPRO, a package of ab initio program, version 2008.3, H.-J. Werner, P. J. Knowles, R. Lindh See http://www.molpro.net
    • Werner, H.-J.1    Knowles, P.J.2    Lindh, R.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.