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Volumn 54, Issue 3, 1996, Pages 1979-1993

Ground- and excited-state properties of neutral and anionic selenium dimers and trimers

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0001527554     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.54.1979     Document Type: Article
Times cited : (31)

References (97)
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    • Omitted end note
    • Omitted end note.
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    • (Formula presented) (Formula presented) in potassium iodide matrices: J. Rolfe, J. Chem. Phys. 49, 4193 (1968).
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    • Rolfe, J.1
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    • (b) Spectroscopic data on the neutral Se atom are from C. E. Moore, Atomic Energy Levels, Natl. Bur. Stand. Ref. Data Ser., Natl. Bur. Stand. (U.S.) Circ. No. 35 (U.S. GPO, Washington D.C., 1971)
    • (a) Atomic electron affinities are taken from H. Hotop and W. C. Lineberger, J. Phys. Chem. Ref. Data 14, 731 (1985); (b) Spectroscopic data on the neutral Se atom are from C. E. Moore, Atomic Energy Levels, Natl. Bur. Stand. Ref. Data Ser., Natl. Bur. Stand. (U.S.) Circ. No. 35 (U.S. GPO, Washington D.C., 1971).
    • (1985) J. Phys. Chem. Ref. Data , vol.14 , pp. 731
    • Hotop, H.1    Lineberger, W.C.2
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    • (c) For a review of heavy p-block dimers, see K. Balasubramanian, Chem. Rev. 90, 93 (1990).
    • (1990) Chem. Rev. , vol.90 , pp. 93
    • Balasubramanian, K.1
  • 49
    • 85037209173 scopus 로고    scopus 로고
    • s exponents: 7.267t185, 3.347t055, and 1.541t556; p exponents: 4.869t158, 2.112t966, and 0.926t491; d exponents: 8.604t73, 3.398t885, and 1.505t216; f exponents: 15.728t674, 6.378t035, and 2.584t673; g exponents: 14.997t477, 6.339t254, and 2.679526
    • s exponents: 7.267t185, 3.347t055, and 1.541t556; p exponents: 4.869t158, 2.112t966, and 0.926t491; d exponents: 8.604t73, 3.398t885, and 1.505t216; f exponents: 15.728t674, 6.378t035, and 2.584t673; g exponents: 14.997t477, 6.339t254, and 2.679526.
  • 50
    • 85037193684 scopus 로고    scopus 로고
    • The complete Se basis set is available upon request: ibmpow garm.teokem.lu.se or kochwargon.chem.tu-berlin.de
    • The complete Se basis set is available upon request: ibmpow garm.teokem.lu.se or kochwargon.chem.tu-berlin.de
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    • MOLCAS-3 is a package of ab initio programs written by K. Anderson, M. R. A. Blomberg, M. P. Fülscher, V. Kellö, R. Lindh, P.-A. Malmquist, J. Noga, J. Olsen, B. O. Roos, A. J. Sadlej, P. E. M. Siegbahn, M. Urban, and P.-O. Widmark
    • MOLCAS-3 is a package of ab initio programs written by K. Anderson, M. R. A. Blomberg, M. P. Fülscher, V. Kellö, R. Lindh, P.-A. Malmquist, J. Noga, J. Olsen, B. O. Roos, A. J. Sadlej, P. E. M. Siegbahn, M. Urban, and P.-O. Widmark.
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    • MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, and P. R. Taylor. The open-shell coupled-cluster part of MOLPRO is described in P. J. Knowles, C. Hampel and H.-J. Werner, J. Phys. Chem. 99, 5219 (1993).
    • (1993) J. Phys. Chem. , vol.99 , pp. 5219
    • Werner, J.1    Knowles, P.J.2
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    • S. Koseki, M. S. Gordon, M. W. Schmidt and N. Matsunaga, J. Phys. Chem. 99, 12t764 (1995). For an application of this method to transition-metal elements, see C. Heinemann, W. Koch, and H. Schwarz, Chem. Phys. Lett. 245, 509 (1995).
    • (1995) J. Phys. Chem. , vol.99 , pp. 12t764
    • Koseki, S.1    Gordon, M.S.2    Schmidt, M.W.3    Matsunaga, N.4
  • 72
    • 85037183341 scopus 로고    scopus 로고
    • We use the notation 'abcde' for a contracted basis set of (a) s functions, (b) p functions, (c) d functions, (d) f functions, etc
    • We use the notation 'abcde' for a contracted basis set of (a) s functions, (b) p functions, (c) d functions, (d) f functions, etc.
  • 73
    • 85037205176 scopus 로고    scopus 로고
    • T. M. Miller, in CRC Handbook of Chemistry and Physics, 68th ed. edited by R. C. Weast (Chemical Rubber Co., Boca Raton, FL, 1987)
    • T. M. Miller, in CRC Handbook of Chemistry and Physics, 68th ed. edited by R. C. Weast (Chemical Rubber Co., Boca Raton, FL, 1987).
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    • 85037182517 scopus 로고    scopus 로고
    • State-averaged CAS-SCF wave functions (eight active orbitals for the 12 valence electrons), optimized separately for singlets and triplets, with equal weights for each state, were used for the spin-orbit calculations
    • State-averaged CAS-SCF wave functions (eight active orbitals for the 12 valence electrons), optimized separately for singlets and triplets, with equal weights for each state, were used for the spin-orbit calculations.
  • 78
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    • V. E. Bondybey and J. H. English, J. Chem. Phys. 72, 6479 (1980). A compilation of earlier data is found in K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure IV, Constants of Diatomic Molecules (van Nostrand Reinhold, New York, 1979).
    • (1980) J. Chem. Phys. , vol.72 , pp. 6479
    • Bondybey, V.E.1    English, J.H.2
  • 79
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    • Omitted end note
    • Omitted end note.
  • 80
    • 85037236129 scopus 로고    scopus 로고
    • MRCI+Q energy corrected for scalar relativistic effects, for (Formula presented) (Formula presented) at R=4.36 bohr, E=-4854.945t849 hartree, which lies above the lowest dissociation channel
    • MRCI+Q energy corrected for scalar relativistic effects, for (Formula presented) (Formula presented) at R=4.36 bohr, E=-4854.945t849 hartree, which lies above the lowest dissociation channel.
  • 81
  • 88
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    • Omitted end note
    • Omitted end note.
  • 93
    • 85037236623 scopus 로고    scopus 로고
    • The (Formula presented) from of (Formula presented) [(Formula presented) =2.778 bohr, Ref. 53(a) ] is less stable than the (Formula presented) isomer [(Formula presented) =θ (O-O-O) Ref. 53(a) ] by 1.27 and 1.34 eV on the CCSD(T) and ICMRCI+Q levels of theory with the 6532 ANO contraction used in Ref. 6
    • The (Formula presented) from of (Formula presented) [(Formula presented) =2.778 bohr, Ref. 53(a) ] is less stable than the (Formula presented) isomer [(Formula presented) =θ (O-O-O) Ref. 53(a) ] by 1.27 and 1.34 eV on the CCSD(T) and ICMRCI+Q levels of theory with the 6532 ANO contraction used in Ref. 6.
  • 94
    • 85037179648 scopus 로고    scopus 로고
    • C. Heinemann and W. Koch, work on (Formula presented)/(Formula presented) (Formula presented) (n=2 and 3), presently in progress
    • C. Heinemann and W. Koch, work on (Formula presented)/(Formula presented) (Formula presented) (n=2 and 3), presently in progress.


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