메뉴 건너뛰기




Volumn 128, Issue 11, 2008, Pages

High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CORRELATION METHODS; MATHEMATICAL MODELS; THERMOCHEMISTRY; VALENCE BANDS;

EID: 41049111804     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2835612     Document Type: Article
Times cited : (425)

References (41)
  • 2
    • 41049106500 scopus 로고
    • CODATA Key Values for Thermochemistry (Hemisphere, New York).
    • J. D. Cox, D. D. Wagman, and V. A. Medvedev, CODATA Key Values for Thermochemistry (Hemisphere, New York, 1989).
    • (1989)
    • Cox, J.D.1    Wagman, D.D.2    Medvedev, V.A.3
  • 4
    • 0003878179 scopus 로고
    • Thermodynamic Properties of Individual Substances (Hemisphere, New York), Vol., Pts. and; ibid. (Hemisphere, New York, 1991), Vol. 2, Pts. and; ibid. (Begell House, New York, 1996), Vol. 3, Pts. and.
    • L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances (Hemisphere, New York, 1989), Vol. 1, Pts. and; ibid. (Hemisphere, New York, 1991), Vol. 2, Pts. and; ibid. (Begell House, New York, 1996), Vol. 3, Pts. and.
    • (1989) , vol.1
    • Gurvich, L.V.1    Veyts, I.V.2    Alcock, C.B.3
  • 6
    • 0001750657 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.479454.
    • J. M. L. Martin and G. de Oliveira, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479454 111, 1843 (1999).
    • (1999) J. Chem. Phys. , vol.111 , pp. 1843
    • Martin, J.M.L.1    De Oliveira, G.2
  • 12
    • 0347007668 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.462652.
    • D. Feller, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.462652 96, 6104 (1992).
    • (1992) J. Chem. Phys. , vol.96 , pp. 6104
    • Feller, D.1
  • 16
    • 33746614482 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.456153.
    • T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456153 90, 1007 (1989).
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007
    • Dunning Jr., T.H.1
  • 19
    • 0000916823 scopus 로고    scopus 로고
    • MOPHAM 0026-8976 10.1080/002689799165396.
    • T. van Mourik, Mol. Phys. MOPHAM 0026-8976 10.1080/002689799165396 96, 529 (1999).
    • (1999) Mol. Phys. , vol.96 , pp. 529
    • Van Mourik, T.1
  • 20
    • 36449006587 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.470645.
    • D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.470645 103, 4572 (1995).
    • (1995) J. Chem. Phys. , vol.103 , pp. 4572
    • Woon, D.E.1    Dunning Jr., T.H.2
  • 21
    • 36549092221 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.452353, ();, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(88)80110-6 132, 382 (1988);, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.459002 93, 6104 (1993).
    • J. Noga and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.452353 86, 1041 (1987); G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(88)80110-6 132, 382 (1988); J. D. Watts and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.459002 93, 6104 (1993).
    • (1987) J. Chem. Phys. , vol.86 , pp. 1041
    • Noga, J.1    Bartlett, R.J.2    Scuseria, G.E.3    Schaefer, H.F.4    Watts, J.D.5    Bartlett, R.J.6
  • 23
    • 28844506801 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.2121589.
    • M. Kállay and J. Gauss, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2121589 123, 214105 (2005).
    • (2005) J. Chem. Phys. , vol.123 , pp. 214105
    • Kállay, M.1    Gauss, J.2
  • 26
    • 0035880942 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1383290, (); for the current version, see http://www.mrcc.hu.
    • M. Kállay and P. R. Surján, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1383290 115, 2945 (2001); for the current version, see http://www.mrcc.hu.
    • (2001) J. Chem. Phys. , vol.115 , pp. 2945
    • Kállay, M.1    Surján, P.R.2
  • 28
    • 0000639603 scopus 로고
    • TCHAAM 0040-5744 10.1007/BF01117419, ();, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.463930 97, 4282 (1992);, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.460031 94, 1229 (1991).
    • S. A. Kucharski and R. J. Bartlett, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF01117419 80, 387 (1991); S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.463930 97, 4282 (1992); N. Oliphant and L. Adamowicz, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.460031 94, 1229 (1991).
    • (1991) Theor. Chim. Acta , vol.80 , pp. 387
    • Kucharski, S.A.1    Bartlett, R.J.2    Kucharski, S.A.3    Bartlett, R.J.4    Oliphant, N.5    Adamowicz, L.6
  • 29
    • 0035880942 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1383290.
    • M. Kallay and P. Surjan, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1383290 115, 2945 (2001).
    • (2001) J. Chem. Phys. , vol.115 , pp. 2945
    • Kallay, M.1    Surjan, P.2
  • 31
    • 22944467874 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1824880.
    • D. W. Schwenke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1824880 122, 014107 (2005).
    • (2005) J. Chem. Phys. , vol.122 , pp. 014107
    • Schwenke, D.W.1
  • 32
    • 0001242174 scopus 로고    scopus 로고
    • For an authoritative reference, see, MOPHAM 0026-8976 10.1080/002689797171904.
    • For an authoritative reference, see W. Kutzelnigg, Mol. Phys. MOPHAM 0026-8976 10.1080/002689797171904 90, 909 (1997).
    • (1997) Mol. Phys. , vol.90 , pp. 909
    • Kutzelnigg, W.1
  • 34
    • 0343578314 scopus 로고
    • It may be of some interest to readers that the correlation energy is itself potentially determinable by experiment. See, JCPSA6 0021-9606.
    • It may be of some interest to readers that the correlation energy is itself potentially determinable by experiment. See R. M. Gavin and L. S. Bartell, J. Chem. Phys. JCPSA6 0021-9606 45, 4700 (1966).
    • (1966) J. Chem. Phys. , vol.45 , pp. 4700
    • Gavin, R.M.1    Bartell, L.S.2
  • 35
    • 41049092471 scopus 로고
    • For reasons of simplicity, all ZPEs, with the exception of OF, were calculated from spectroscopic constants given in, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York). For several diatomic molecules discussed here, there are newer and more accurate spectroscopic data, but the resulting ZPEs would differ by 0.1 cm-1 or less. For OF, the spectroscopic constants are from, JMOSA3 0022-2852 10.1006/jms2000.8257, (2001). All ZPEs include the Dunham Y00 term and, where needed, additional correction that reflect spin orbit effects and rotational/nuclear statistics.
    • For reasons of simplicity, all ZPEs, with the exception of OF, were calculated from spectroscopic constants given in K.-P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979). For several diatomic molecules discussed here, there are newer and more accurate spectroscopic data, but the resulting ZPEs would differ by 0.1 cm-1 or less. For OF, the spectroscopic constants are from C. E. Miller and B. J. Drouin, J. Mol. Spectrosc. JMOSA3 0022-2852 10.1006/jmsp.2000.8257 205, 312 (2001). All ZPEs include the Dunham Y00 term and, where needed, additional correction that reflect spin orbit effects and rotational/nuclear statistics.
    • (1979) J. Mol. Spectrosc. , vol.205 , pp. 312
    • Huber, K.-P.1    Herzberg, G.2    Miller, C.E.3    Drouin, B.J.4
  • 36
    • 41049095089 scopus 로고
    • Atomic Energy Levels, Natl. Bur. Stand. (U.S.) Circ. No. NSRDS-NBS-35 (U.S. G, Washington, DC), Vol..
    • C. E. Moore, Atomic Energy Levels, Natl. Bur. Stand. (U.S.) Circ. No. NSRDS-NBS-35 (U.S. Gp., Washington, DC, 1970), Vol. 1.
    • (1970) , vol.1
    • Moore, C.E.1
  • 38
    • 41049083485 scopus 로고
    • The lowest rotational (F1) term for an inverted (negative value of the spin-orbit coupling constant, A0) Π 32 2 state is given by the equation B0 (3- 1 2 [16+ Y0 (Y0 -4)] 12 - (81 D0 16)), where B0 and D0 are the ground-state rotational and centrifugal distortion constants, respectively, and Y A0 B0. For details, see, Spectra of Diatomic Molecules, 2nd ed., 12th Printing (Van Nostrand, Princeton, NJ), Eqs. and 28,.
    • The lowest rotational (F1) term for an inverted (negative value of the spin-orbit coupling constant, A0) Π 32 2 state is given by the equation B0 (3- 1 2 [16+ Y0 (Y0 -4)] 12 - (81 D0 16)), where B0 and D0 are the ground-state rotational and centrifugal distortion constants, respectively, and Y A0 B0. For details, see G. Herzberg, Spectra of Diatomic Molecules, 2nd ed., 12th Printing (Van Nostrand, Princeton, NJ, 1950), Eqs. and 28, p. 232.
    • (1950) , pp. 232
    • Herzberg, G.1
  • 39
    • 22944467874 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1824880.
    • L. Bytautas and K. Ruedenberg, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1824880 122, 014107 (2005).
    • (2005) J. Chem. Phys. , vol.122 , pp. 014107
    • Bytautas, L.1    Ruedenberg, K.2
  • 41
    • 9744232954 scopus 로고    scopus 로고
    • See, for example, JCPSA6 0021-9606 10.1063/1.1787496, ();, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1707013 120, 11586 (2004).
    • See, for example, S. E. Wheeler, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1787496 121, 8800 (2004); M. S. Schuurman, S. R. Muir, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1707013 120, 11586 (2004).
    • (2004) J. Chem. Phys. , vol.121 , pp. 8800
    • Wheeler, S.E.1    Allen, W.D.2    Schaefer, H.F.3    Schuurman, M.S.4    Muir, S.R.5    Allen, W.D.6    Schaefer, H.F.7


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.