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Volumn 129, Issue 5, 2008, Pages

Full potential energy curve for N2 by the reduced multireference coupled-cluster method

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINE COMPOUNDS; NITROGEN; NONMETALS; REACTION KINETICS; STATISTICAL METHODS;

EID: 49349097994     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2961033     Document Type: Article
Times cited : (76)

References (80)
  • 1
    • 36849099976 scopus 로고
    • 0021-9606 10.1063/1.1727484, ();, Adv. Chem. Phys. 0065-2385 10.1002/9780470143599.ch2 14, 35 (1969);, Phys. Rev. A 1050-2947 10.1103/PhysRevA.5.50 5, 50 (1972).
    • J. Čížek, J. Chem. Phys. 0021-9606 10.1063/1.1727484 45, 4256 (1966); J. Čížek, Adv. Chem. Phys. 0065-2385 10.1002/9780470143599.ch2 14, 35 (1969); J. Paldus, J. Číž ek, and I. Shavitt, Phys. Rev. A 1050-2947 10.1103/PhysRevA.5.50 5, 50 (1972).
    • (1966) J. Chem. Phys. , vol.45 , pp. 4256
    • Čížek, J.1    Čížek, J.2    Paldus, J.3    Čížek, J.4    Shavitt, I.5
  • 3
    • 22844457256 scopus 로고    scopus 로고
    • 0065-2385 10.1002/9780470141694.ch1.
    • J. Paldus and X. Li, Adv. Chem. Phys. 0065-2385 10.1002/9780470141694.ch1 110, 1 (1999).
    • (1999) Adv. Chem. Phys. , vol.110 , pp. 1
    • Paldus, J.1    Li, X.2
  • 4
    • 33847389465 scopus 로고
    • in, edited by D. R. Yarkony (World Scientific, Singapore), Pt. I,;, Rev. Mod. Phys. 0034-6861 10.1103/RevModPhys.79.291, 291 (2007).
    • R. J. Bartlett, in Modern Electronic Structure Theory, edited by, D. R. Yarkony, (World Scientific, Singapore, 1995), Pt. I, p. 1047; R. J. Bartlett and M. Musia, Rev. Mod. Phys. 0034-6861 10.1103/RevModPhys.79.291 79, 291 (2007).
    • (1995) Modern Electronic Structure Theory , vol.79 , pp. 1047
    • Bartlett, R.J.1    Bartlett, R.J.2    Musia, M.3
  • 5
    • 85134283262 scopus 로고    scopus 로고
    • in, edited by C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria (Elsevier, Amsterdam), Cha
    • J. Paldus, in Theory and Applications of Computational Chemistry: The First Forty Years, edited by, C. E. Dykstra, G. Frenking, K. S. Kim, and, G. E. Scuseria, (Elsevier, Amsterdam, 2005), Chap., pp. 115-147.
    • (2005) Theory and Applications of Computational Chemistry: The First Forty Years , pp. 115-147
    • Paldus, J.1
  • 8
    • 36849100992 scopus 로고
    • 0021-9606 10.1063/1.1701562.
    • J. Čížek and J. Paldus, J. Chem. Phys. 0021-9606 10.1063/1.1701562 47, 3976 (1967).
    • (1967) J. Chem. Phys. , vol.47 , pp. 3976
    • Čížek, J.1    Paldus, J.2
  • 9
    • 49349084379 scopus 로고
    • in, edited by R. Carbó and M. Klobukowski (Elsevier, Amsterdam), p;, in, edited by E. J. Brändas and E. S. Kryachko (Kluwer, Dordrecht, The Netherlands, 2003), Vol., 67-139.
    • J. Paldus, in Self-Consistent Field: Theory and Applications, edited by, R. Carbó, and, M. Klobukowski, (Elsevier, Amsterdam, 1990), pp. 1-45; J. L. Stuber and J. Paldus, in Fundamental World of Quantum Chemistry, edited by, E. J. Brändas, and, E. S. Kryachko, (Kluwer, Dordrecht, The Netherlands, 2003), Vol. 1, pp. 67-139.
    • (1990) Self-Consistent Field: Theory and Applications, Fundamental World of Quantum Chemistry , vol.1 , pp. 1-45
    • Paldus, J.1    Stuber, J.L.2    Paldus, J.3
  • 10
    • 36549092221 scopus 로고
    • 0021-9606 10.1063/1.452353, ();, J. Chem. Phys. 0021-9606 10.1063/1.455742 89, 3401 (E) (1988);, J. Chem. Phys. 0021-9606 10.1063/1.459002 93, 6104 (1990);, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(88)80110-6 152, 382 (1988).
    • J. Noga and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.452353 86, 7041 (1987); J. Noga and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.455742 89, 3401 (E) (1988); J. D. Watts and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.459002 93, 6104 (1990); G. E. Scuseria and H. F. Schaefer III, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(88)80110-6 152, 382 (1988).
    • (1987) J. Chem. Phys. , vol.86 , pp. 7041
    • Noga, J.1    Bartlett, R.J.2    Noga, J.3    Bartlett, R.J.4    Watts, J.D.5    Bartlett, R.J.6    Scuseria, G.E.7    Iii, F.S.H.8
  • 15
    • 10844264112 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.1811610, ();, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2006.07.075 428, 277 (2006).
    • S. -I. Lu, J. Chem. Phys. 0021-9606 10.1063/1.1811610 121, 10495 (2004); J. Song, E. Aprá, Y. G. Khait, M. R. Hoffmann, and K. Kowalski, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2006.07.075 428, 277 (2006).
    • (2004) J. Chem. Phys. , vol.121 , pp. 10495
    • Lu, S.-I.1    Song, J.2    Aprá, E.3    Khait, Y.G.4    Hoffmann, M.R.5    Kowalski, K.6
  • 16
    • 31544438029 scopus 로고    scopus 로고
    • 1089-5639 10.1021/jp0513216.
    • A. Kinal and P. Piecuch, J. Phys. Chem. A 1089-5639 10.1021/jp0513216 110, 367 (2006).
    • (2006) J. Phys. Chem. A , vol.110 , pp. 367
    • Kinal, A.1    Piecuch, P.2
  • 17
    • 49349092727 scopus 로고    scopus 로고
    • See also Wikipedia (.
    • See also Wikipedia (http://en.wikipedia.org/wiki/Coupled_cluster).
  • 18
    • 0012021002 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.475425.
    • X. Li and J. Paldus, J. Chem. Phys. 0021-9606 10.1063/1.475425 108, 637 (1998).
    • (1998) J. Chem. Phys. , vol.108 , pp. 637
    • Li, X.1    Paldus, J.2
  • 19
    • 0034224739 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.481769, ();, J. Chem. Phys. 0021-9606 10.1063/1.2137318 123, 224105 (2005);, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2005.10.116 418, 467 (2006).
    • K. Kowalski and P. Piecuch, J. Chem. Phys. 0021-9606 10.1063/1.481769 113, 18 (2000); P. Piecuch and M. Wloch, J. Chem. Phys. 0021-9606 10.1063/1.2137318 123, 224105 (2005); P. Piecuch, M. Woch, J. R. Gour, and A. Kinal, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2005.10.116 418, 467 (2006).
    • (2000) J. Chem. Phys. , vol.113 , pp. 18
    • Kowalski, K.1    Piecuch, P.2    Piecuch, P.3    Wloch, M.4    Piecuch, P.5    Woch, M.6    Gour, J.R.7    Kinal, A.8
  • 20
    • 0003036001 scopus 로고
    • Int. J. Quantum Chem., Quantum Chem. Sym, ();, (Springer-Verlag, Berlin, 1982);, Phys. Re 0370-1573 10.1016/0370-1573(87)90073-1 151, 93 (1987);, Adv. Quantum Chem. 20, 292 (1989) 0065-3276;, J. Chem. Phys. 0021-9606 10.1063/1.455919 90, 2714 (1989).
    • I. Lindgren, Int. J. Quantum Chem., Quantum Chem. Symp. 12, 33 (1978); I. Lindgren and J. Morrison, Atomic Many-Body Theory (Springer-Verlag, Berlin, 1982); I. Lindgren and D. Mukherjee, Phys. Rep. 0370-1573 10.1016/0370-1573(87) 90073-1 151, 93 (1987); D. Mukherjee and S. Pal, Adv. Quantum Chem. 20, 292 (1989) 0065-3276; B. Jeziorski and J. Paldus, J. Chem. Phys. 0021-9606 10.1063/1.455919 90, 2714 (1989).
    • (1978) Atomic Many-Body Theory , vol.12 , pp. 33
    • Lindgren, I.1    Lindgren, I.2    Morrison, J.3    Lindgren, I.4    Mukherjee, D.5    Mukherjee, D.6    Pal, S.7    Jeziorski, B.8    Paldus, J.9
  • 21
    • 35949018809 scopus 로고
    • 1050-2947 10.1103/PhysRevA.24.1668.
    • B. Jeziorski and H. J. Monkhorst, Phys. Rev. A 1050-2947 10.1103/PhysRevA.24.1668 24, 1668 (1981).
    • (1981) Phys. Rev. A , vol.24 , pp. 1668
    • Jeziorski, B.1    Monkhorst, H.J.2
  • 22
    • 0002232881 scopus 로고
    • in, NATO Advanced Studies Institute, Series B: Physics Vol., edited by S. Wilson and G. H. F. Diercksen (Plenum, New York),; in, NATO Advanced Studies Institute, Series B: Physics Vol. 318, edited by G. L. Malli (Plenum, New York, 1994), 207.
    • J. Paldus, in Methods in Computational Molecular Physics, NATO Advanced Studies Institute, Series B: Physics Vol. 293, edited by, S. Wilson, and, G. H. F. Diercksen, (Plenum, New York, 1992), p. 99; in Relativistic and Electron Correlation Effects in Molecules and Solids, NATO Advanced Studies Institute, Series B: Physics Vol. 318, edited by, G. L. Malli, (Plenum, New York, 1994), p. 207.
    • (1992) Methods in Computational Molecular Physics, Relativistic and Electron Correlation Effects in Molecules and Solids , vol.293 , pp. 99
    • Paldus, J.1
  • 23
    • 0141921915 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.1599283,. There are two misprints in this paper: The second term on the right-hand side of Eq. (83) and the last term in Eq. (87) should have the plus sign.
    • X. Li and J. Paldus, J. Chem. Phys. 0021-9606 10.1063/1.1599283 119, 5320 (2003). There are two misprints in this paper: The second term on the right-hand side of Eq. (83) and the last term in Eq. (87) should have the plus sign.
    • (2003) J. Chem. Phys. , vol.119 , pp. 5320
    • Li, X.1    Paldus, J.2
  • 24
    • 0141887375 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.1599335.
    • X. Li and J. Paldus, J. Chem. Phys. 0021-9606 10.1063/1.1599335 119, 5346 (2003).
    • (2003) J. Chem. Phys. , vol.119 , pp. 5346
    • Li, X.1    Paldus, J.2
  • 25
    • 0141991035 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.1599302.
    • X. Li and J. Paldus, J. Chem. Phys. 0021-9606 10.1063/1.1599302 119, 5334 (2003).
    • (2003) J. Chem. Phys. , vol.119 , pp. 5334
    • Li, X.1    Paldus, J.2
  • 26
    • 0000696479 scopus 로고
    • 1050-2947 10.1103/PhysRevA.50.4558, ();, J. Chem. Phys. 0021-9606 10.1063/1.476071 108, 6571 (1998);, J. Chem. Phys. 0021-9606 10.1063/1.478961 110, 10275 (1999);, J. Chem. Phys. 0021-9606 10.1063/1.481493 112, 8779 (2000);, J. Phys. B 0953-4075 10.1088/0953-4075/34/21/314 34, 4259 (2001);, J. Chem. Phys. 0021-9606 10.1063/1.1574785 118, 10876 (2003);, J. Chem. Phys. 0021-9606 10.1063/1.1885446 122, 181101 (2005);, Mol. Phys. 0026-8976 10.1080/ 01449290500102169 103, 2239 (2005).
    • I. Hubačp and P. Neogrády, Phys. Rev. A 1050-2947 10.1103/PhysRevA.50.4558 50, 4558 (1994); J. Mášik, I. Hubač, and P. Mach, J. Chem. Phys. 0021-9606 10.1063/1.476071 108, 6571 (1998); J. Pittner, P. Nachtigall, P. Čársky, J. Mášik, and I. Hubač, J. Chem. Phys. 0021-9606 10.1063/1.478961 110, 10275 (1999); I. Hubač, J. Pittner, and P. Čársky, J. Chem. Phys. 0021-9606 10.1063/1.481493 112, 8779 (2000); I. Hubač and S. Wilson, J. Phys. B 0953-4075 10.1088/0953-4075/ 34/21/314 34, 4259 (2001); J. Pittner, J. Chem. Phys. 0021-9606 10.1063/1.1574785 118, 10876 (2003); J. Pittner and O. Demel, J. Chem. Phys. 0021-9606 10.1063/1.1885446 122, 181101 (2005); J. Pittner, X. Li, and J. Paldus, Mol. Phys. 0026-8976 10.1080/01449290500102169 103, 2239 (2005).
    • (1994) Phys. Rev. A , vol.50 , pp. 4558
    • Hubač, I.1    Neogrády, P.2    Mášik, J.3    Hubač, I.4    MacH, P.5    Pittner, J.6    Nachtigall, P.7    Čársky, P.8    Mášik, J.9    Hubač, I.10    Hubač, I.11    Pittner, J.12    Čársky, P.13    Hubačp, I.14    Wilson, S.15    Pittner, J.16    Pittner, J.17    Demel, O.18    Pittner, J.19    Li, X.20    more..
  • 30
    • 26444462588 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.1953407, ();, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2006.01.014 420, 426 (2006).
    • M. Hanrath, J. Chem. Phys. 0021-9606 10.1063/1.1953407 123, 084102 (2005); M. Hanrath, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2006.01.014 420, 426 (2006).
    • (2005) J. Chem. Phys. , vol.123 , pp. 084102
    • Hanrath, M.1    Hanrath, M.2
  • 32
    • 0346900424 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.474289.
    • X. Li and J. Paldus, J. Chem. Phys. 0021-9606 10.1063/1.474289 107, 6257 (1997).
    • (1997) J. Chem. Phys. , vol.107 , pp. 6257
    • Li, X.1    Paldus, J.2
  • 33
    • 0001010907 scopus 로고    scopus 로고
    • 0009-2614 10.1016/S0009-2614(97)01132-9.
    • X. Li and J. Paldus, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(97) 01132-9 286, 145 (1998).
    • (1998) Chem. Phys. Lett. , vol.286 , pp. 145
    • Li, X.1    Paldus, J.2
  • 36
    • 0000909561 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.477926.
    • X. Li and J. Paldus, J. Chem. Phys. 0021-9606 10.1063/1.477926 110, 2844 (1999).
    • (1999) J. Chem. Phys. , vol.110 , pp. 2844
    • Li, X.1    Paldus, J.2
  • 37
    • 0002647127 scopus 로고    scopus 로고
    • in, Topics in Current Chemistry Vol., edited by P. Surján (Springer, Berlin)
    • J. Paldus and X. Li, in Correlation and Localization, Topics in Current Chemistry Vol. 203, edited by, P. Surján, (Springer, Berlin, 1999), pp. 1-20.
    • (1999) Correlation and Localization , vol.203 , pp. 1-20
    • Paldus, J.1    Li, X.2
  • 38
    • 0034692148 scopus 로고    scopus 로고
    • 0026-8976 10.1080/00268970050080546.
    • X. Li and J. Paldus, Mol. Phys. 0026-8976 10.1080/00268970050080546 98, 1185 (2000).
    • (2000) Mol. Phys. , vol.98 , pp. 1185
    • Li, X.1    Paldus, J.2
  • 41
    • 0034506256 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.1323260.
    • X. Li and J. Paldus, J. Chem. Phys. 0021-9606 10.1063/1.1323260 113, 9966 (2000).
    • (2000) J. Chem. Phys. , vol.113 , pp. 9966
    • Li, X.1    Paldus, J.2
  • 42
    • 33750443619 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.2361295, ();, J. Chem. Phys. 0021-9606 10.1063/1.2746027 126, 224304 (2007);, J. Chem. Phys. 0021-9606 10.1063/1.2741265 126, 234303 (2007).
    • X. Li and J. Paldus, J. Chem. Phys. 0021-9606 10.1063/1.2361295 125, 164107 (2006); X. Li and J. Paldus, J. Chem. Phys. 0021-9606 10.1063/1.2746027 126, 224304 (2007); X. Li and J. Paldus, J. Chem. Phys. 0021-9606 10.1063/1.2741265 126, 234303 (2007).
    • (2006) J. Chem. Phys. , vol.125 , pp. 164107
    • Li, X.1    Paldus, J.2    Li, X.3    Paldus, J.4    Li, X.5    Paldus, J.6
  • 51
    • 0000004939 scopus 로고
    • 0009-2614 10.1016/0009-2614(93)E1333-C.
    • L. Z. Stolarczyk, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(93)E1333- C 217, 1 (1994).
    • (1994) Chem. Phys. Lett. , vol.217 , pp. 1
    • Stolarczyk, L.Z.1
  • 52
    • 0038216611 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.1560133.
    • J. Paldus and X. Li, J. Chem. Phys. 0021-9606 10.1063/1.1560133 118, 6769 (2003).
    • (2003) J. Chem. Phys. , vol.118 , pp. 6769
    • Paldus, J.1    Li, X.2
  • 53
    • 34547853410 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.2194543.
    • X. Li and J. Paldus, J. Chem. Phys. 0021-9606 10.1063/1.2194543 124, 174101 (2006).
    • (2006) J. Chem. Phys. , vol.124 , pp. 174101
    • Li, X.1    Paldus, J.2
  • 54
    • 0035475599 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.1398089.
    • X. Li and J. Paldus, J. Chem. Phys. 0021-9606 10.1063/1.1398089 115, 5774 (2001).
    • (2001) J. Chem. Phys. , vol.115 , pp. 5774
    • Li, X.1    Paldus, J.2
  • 55
  • 56
    • 42149167245 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.2868758.
    • X. Li and J. Paldus, J. Chem. Phys. 0021-9606 10.1063/1.2868758 128, 144118 (2008).
    • (2008) J. Chem. Phys. , vol.128 , pp. 144118
    • Li, X.1    Paldus, J.2
  • 57
    • 42149167245 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.2868768.
    • X. Li and J. Paldus, J. Chem. Phys. 0021-9606 10.1063/1.2868768 128, 144119 (2008).
    • (2008) J. Chem. Phys. , vol.128 , pp. 144119
    • Li, X.1    Paldus, J.2
  • 58
    • 33746614482 scopus 로고
    • 0021-9606 10.1063/1.456153.
    • T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 10.1063/1.456153 90, 1007 (1989).
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007
    • Dunning Jr., T.H.1
  • 59
    • 49349083083 scopus 로고    scopus 로고
    • See EPAPS Document No. E-JCPSA6-129-642830 for PECs, vibrational levels, and spectroscopic parameters as obtained with smaller basis sets, as well as the cbs extrapolated PECs. For more information on EPAPS, see.
    • See EPAPS Document No. E-JCPSA6-129-642830 for PECs, vibrational levels, and spectroscopic parameters as obtained with smaller basis sets, as well as the cbs extrapolated PECs. For more information on EPAPS, see http://wwww.aip.org/ pubservs/epaps.html.
  • 67
    • 84986849001 scopus 로고
    • 0377-0486 10.1002/jrs.1250020204.
    • J. Bendtsen, J. Raman Spectrosc. 0377-0486 10.1002/jrs.1250020204 2, 133 (1974).
    • (1974) J. Raman Spectrosc. , vol.2 , pp. 133
    • Bendtsen, J.1
  • 71
    • 0142229962 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.1607313.
    • Y. Huang and R. J. Le Roy, J. Chem. Phys. 0021-9606 10.1063/1.1607313 119, 7398 (2003).
    • (2003) J. Chem. Phys. , vol.119 , pp. 7398
    • Huang, Y.1    Le Roy, R.J.2
  • 73
    • 34249019168 scopus 로고    scopus 로고
    • 0026-8976 10.1080/00268970701241656.
    • R. J. Le Roy and R. D. E. Henderson, Mol. Phys. 0026-8976 10.1080/00268970701241656 105, 663 (2007).
    • (2007) Mol. Phys. , vol.105 , pp. 663
    • Le Roy, R.J.1    Henderson, R.D.E.2
  • 77
  • 78
    • 17444408471 scopus 로고    scopus 로고
    • Journal of Physical and Chemical Reference Data Monographs Vol., 4th ed. (American Institute of Physics, New York).
    • M. W. Chase, Jr., NIST-JANAF Tables, Journal of Physical and Chemical Reference Data Monographs Vol. 9, 4th ed. (American Institute of Physics, New York, 1998).
    • (1998) NIST-JANAF Tables , vol.9
    • Chase Jr., M.W.1
  • 79
    • 84981792126 scopus 로고
    • (Leipzig) 0003-3804 10.1002/and19344130606.
    • G. Buttenbender and G. Herzberg, Ann. Phys. (Leipzig) 0003-3804 10.1002/andp.19344130606 21, 577 (1934).
    • (1934) Ann. Phys. , vol.21 , pp. 577
    • Buttenbender, G.1    Herzberg, G.2


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