-
2
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3343025663
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T. Noro, M. Yoshimine, M. Sekiya and F. Sasaki, Phys. Rev. Lett. 66, 1157 (1991).
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Phys. Rev. Lett.
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Noro, T.1
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Sasaki, F.4
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7
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-
3743108323
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S. Wolf, G. Sommerer, S. Rutz, E. Schreiber, T. Leisner, L. Wöste and R. S. Berry, Phys. Rev. Lett. 74, 4177 (1995).
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Phys. Rev. Lett.
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Wolf, S.1
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Leisner, T.5
Wöste, L.6
Berry, R.S.7
-
8
-
-
85037245203
-
-
Omitted end note
-
Omitted end note.
-
-
-
-
9
-
-
0041523717
-
-
(Formula presented) (Formula presented) in potassium iodide matrices: J. Rolfe, J. Chem. Phys. 49, 4193 (1968).
-
(1968)
J. Chem. Phys.
, vol.49
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-
-
Rolfe, J.1
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14
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0000830142
-
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W. Koch, G. Frenking, G. Steffen, D. Reinen, M. Jansen and W. Assenmacher, J. Chem. Phys. 99, 1271 (1993).
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Koch, W.1
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15
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0013670947
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C. Heinemann, W. Koch, G.-G. Lindner and D. Reinen, Phys. Rev. A 52, 1024 (1995).
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Phys. Rev. A
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Heinemann, C.1
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-
18
-
-
36749110567
-
-
(b) S. E. Novick, P. C. Engelking, P. L. Jones, J. H. Futrell and W. C. Lineberger, J. Chem. Phys. 70, 2652 (1979).
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-
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Novick, S.E.1
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19
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0347831368
-
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(c) D. W. Arnold, C. Xu, E. H. Kim and D. M. Neumark, J. Chem. Phys. 101, 912 (1994).
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Arnold, D.W.1
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-
23
-
-
84950587781
-
-
(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).
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, pp. 731
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Hotop, H.1
Lineberger, W.C.2
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24
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0642358880
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J. T. Snodgrass, J. V. Coe, K. M. McHugh, C. B. Freidhoff and K. H. Bowen, J. Phys. Chem. 93, 1249 (1989).
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Snodgrass, J.T.1
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25
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0012649794
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M. Krauss, D. Neumann, A. C. Wahl, G. Das and W. Zemke, Phys. Rev. A 7, 69 (1973).
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(1973)
Phys. Rev. A
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Krauss, M.1
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26
-
-
0007073983
-
-
G. Das, A. C. Wahl, W. T. Zemke and W. C. Stwalley, J. Chem. Phys. 68, 4252 (1978).
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Das, G.1
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29
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0000558142
-
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K. A. Peterson, R. C. Mayrhofer, E. L. Sibert III and T. C. Woods, J. Chem. Phys. 94, 414 (1991).
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-
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Peterson, K.A.1
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30
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-
0013281953
-
-
R. González-Luque, M. Merchán, P. Borowski and B. O. Ross, Theor. Chim. Acta 86, 467 (1993).
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(1993)
Theor. Chim. Acta
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-
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González-Luque, R.1
Merchán, M.2
Borowski, P.3
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31
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-
0001224969
-
-
P. Borowski, B. O. Roos, S. C. Racine, T. J. Lee and S. Carter, J. Chem. Phys. 103, 266 (1995).
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J. Chem. Phys.
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-
Borowski, P.1
Roos, B.O.2
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Lee, T.J.4
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32
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-
0041604593
-
-
(a) D. Hohl, R. O. Jones, R. Car and M. Parrinello, J. Chem. Phys. 89, 6823 (1988).
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(1988)
J. Chem. Phys.
, vol.89
, pp. 6823
-
-
Hohl, D.1
Jones, R.O.2
Car, R.3
Parrinello, M.4
-
34
-
-
0001073319
-
-
(c) J. E. Rice, R. D. Amos, N. C. Handy, T. J. Lee and H. F. Schaefer, J. Chem. Phys. 85, 963 (1986).
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(1986)
J. Chem. Phys.
, vol.85
, pp. 963
-
-
Rice, J.E.1
Amos, R.D.2
Handy, N.C.3
Lee, T.J.4
Schaefer, H.F.5
-
40
-
-
0001877666
-
-
(c) For a review of heavy p-block dimers, see K. Balasubramanian, Chem. Rev. 90, 93 (1990).
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(1990)
Chem. Rev.
, vol.90
, pp. 93
-
-
Balasubramanian, K.1
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42
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-
0000651928
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-
(b) D. Hohl, R. O. Jones, R. Car and M. Parrinello, Chem. Phys. Lett. 139, 540 (1987).
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(1987)
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-
-
Hohl, D.1
Jones, R.O.2
Car, R.3
Parrinello, M.4
-
49
-
-
85037209173
-
-
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
-
-
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
-
-
-
-
51
-
-
0001510524
-
-
W. J. Stevens, M. Krauss, H. Basch and P. G. Jasien, Can. J. Chem. 70, 612 (1992).
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(1992)
Can. J. Chem.
, vol.70
, pp. 612
-
-
Stevens, W.J.1
Krauss, M.2
Basch, H.3
Jasien, P.G.4
-
52
-
-
0003622711
-
-
Springer, Berlin
-
For a detailed description of the method, see P. E. M. Siegbahn, in Lecture Notes in Chemistry, edited by B. O. Roos (Springer, Berlin, 1992), Vol. SP.
-
(1992)
Lecture Notes in Chemistry
-
-
Siegbahn, P.E.M.1
-
53
-
-
0000196761
-
-
Lecture Notes in Chemistry (Ref. 26)
-
B. O. Roos, Adv. Chem. Phys. 69, 399 (1987); Lecture Notes in Chemistry (Ref. 26).
-
(1987)
Adv. Chem. Phys.
, vol.69
, pp. 399
-
-
Roos, B.O.1
-
62
-
-
85037238684
-
-
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.
-
-
-
-
67
-
-
36449001370
-
-
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).
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J. Phys. Chem.
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, pp. 5219
-
-
Werner, J.1
Knowles, P.J.2
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70
-
-
24644462005
-
-
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).
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J. Phys. Chem.
, vol.99
, pp. 12t764
-
-
Koseki, S.1
Gordon, M.S.2
Schmidt, M.W.3
Matsunaga, N.4
-
71
-
-
0001968788
-
-
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, J. H. Jensen, S. Koseki, M. S. Gordon, K. A. Nguyen, T. L. Windus and S. T. Elbert, QCPE Bull. 10, 52 (1990).
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(1990)
QCPE Bull.
, vol.10
, pp. 52
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Jensen, J.H.4
Koseki, S.5
Gordon, M.S.6
Nguyen, K.A.7
Windus, T.L.8
Elbert, S.T.9
-
72
-
-
85037183341
-
-
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
-
-
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).
-
-
-
-
75
-
-
85037182517
-
-
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.
-
-
-
-
76
-
-
0141962122
-
-
S. J. Prosser, R. F. Barrow, C. Effantin, J. d'Incan and J. Vergès, J. Phys. B15, 4151 (1982). For earlier spectroscopic investigations on (Formula presented) see K. K. Yee and R. F. Barrow, J. Chem. Soc. Faraday Trans. II 68, 1181 (1972).
-
(1972)
J. Chem. Soc. Faraday Trans. II
, vol.68
, pp. 1181
-
-
Prosser, S.J.1
Barrow, R.F.2
Effantin, C.3
d'Incan, J.4
Vergès, J.5
Phys, J.6
-
77
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4243228865
-
-
R. Winter, I. Barnes, E. H. Fink, J. Wildt and F. Zabel, Chem. Phys. Lett. 73, 297 (1980).
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Chem. Phys. Lett.
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-
-
Winter, R.1
Barnes, I.2
Fink, E.H.3
Wildt, J.4
Zabel, F.5
-
78
-
-
36749114856
-
-
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).
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J. Chem. Phys.
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-
-
Bondybey, V.E.1
English, J.H.2
-
79
-
-
85037236122
-
-
Omitted end note
-
Omitted end note.
-
-
-
-
80
-
-
85037236129
-
-
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.
-
-
-
-
86
-
-
1842624433
-
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A. V. Stolyarov, N. E. Kuz'menko, Ya. A. Harya and R. S. Ferber, J. Mol. Spectrosc. 137, 251 (1989).
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J. Mol. Spectrosc.
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Stolyarov, A.V.1
Kuz'menko, N.E.2
Harya, Y.A.3
Ferber, R.S.4
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87
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5844408845
-
-
E. Martínez, F. J. Basterrechea, P. Puyuelo and F. Castaño, Chem. Phys. Lett. 236, 83 (1995).
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Chem. Phys. Lett.
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-
-
Martínez, E.1
Basterrechea, F.J.2
Puyuelo, P.3
Castaño, F.4
-
88
-
-
85037235138
-
-
Omitted end note
-
Omitted end note.
-
-
-
-
89
-
-
0029944688
-
-
A. Goldbach, L. Iton, M. Grimsditch and M.-L. Saboungi, J. Am. Chem. Soc. 118, 2004 (1996).
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-
-
Goldbach, A.1
Iton, L.2
Grimsditch, M.3
Saboungi, M.-L.4
-
90
-
-
36449008834
-
-
(a) S. S. Xantheas, G. J. Atchity, S. T. Elbert and K. Ruedenberg, J. Chem. Phys. 94, 8054 (1991).
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J. Chem. Phys.
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-
-
Xantheas, S.S.1
Atchity, G.J.2
Elbert, S.T.3
Ruedenberg, K.4
-
93
-
-
85037236623
-
-
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
-
-
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.
-
-
-
|