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Chemical Physics

Volumn 290, Issue 2-3, 2003, Pages 177-188

A CASSCF/icMRCI study of the electric field gradient in low-lying electronic states of N2+/N2

(2) Polak R a Fiser J b

a J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY (Czech Republic)

b CHARLES UNIVERSITY (Czech Republic)

Author keywords

14N nuclear quadrupole coupling constant; Chemical bonding; Electric field gradient; Spectroscopic constant

Indexed keywords

CATION; NITROGEN;

ARTICLE; CALCULATION; CHEMICAL BINDING; CHEMICAL COMPOSITION; ELECTRIC FIELD; ELECTRONICS; ENERGY TRANSFER; MOLECULAR DYNAMICS; QUANTUM MECHANICS; SPECTROSCOPY; VIBRATION;

EID: 0037652330 PISSN: 03010104 EISSN: None Source Type: Journal
DOI: 10.1016/S0301-0104(03)00138-1 Document Type: Article

Times cited : (19)

References (63)

1
- 0003588966
- Van Nostrand, New York
- G. Herzberg, Molecular Spectra and Molecular Structure I. Spectra of Diatomic Molecules, Van Nostrand, New York, 1950.
- (1950) Molecular Spectra and Molecular Structure I. Spectra of Diatomic Molecules
- Herzberg, G.¹

2
- 0017417446
- A. Lofthus, P.H. Krupenie, J. Phys. Chem. Ref. Data 6 (1977) 113.
- (1977) J. Phys. Chem. Ref. Data , vol.6 , pp. 113
- Lofthus, A.¹ Krupenie, P.H.²

3
- 0003919078
- Van Nostrand, New York
- K.P. Huber, G. Herzberg, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules, Van Nostrand, New York, 1979.
- (1979) Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules
- Huber, K.P.¹ Herzberg, G.²

4
- 0038646782
- T.A. Miller, V.E. Bondybey (Eds.), North-Holland, Amsterdam
- G. Herzberg, in: T.A. Miller, V.E. Bondybey (Eds.), Molecular Ions: Spectroscopy, Structure and Chemistry, North-Holland, Amsterdam, 1983, p. 1.
- (1983) Molecular Ions: Spectroscopy, Structure and Chemistry , pp. 1
- Herzberg, G.¹

5
- 0002356811
- M. Fassbender, Z. Phys. 30 (1924) 73.
- (1924) Z. Phys. , vol.30 , pp. 73
- Fassbender, M.¹

6
- 0000381778
- R.A. Gottscho, R.W. Field, K.A. Dick, W. Benesch, J. Mol. Spectrosc. 74 (1979) 435.
- (1979) J. Mol. Spectrosc. , vol.74 , pp. 435
- Gottscho, R.A.¹ Field, R.W.² Dick, K.A.³ Benesch, W.⁴

7
- 0001528202
- T.A. Miller, T. Suzuki, E. Hirota, J. Chem. Phys. 80 (1984) 4671.
- (1984) J. Chem. Phys. , vol.80 , pp. 4671
- Miller, T.A.¹ Suzuki, T.² Hirota, E.³

8
- 0038646784
- S.D. Rosner, T.D. Gaily, R.A. Holt, J. Mol. Spectrosc. 109 (1985) 73.
- (1985) J. Mol. Spectrosc. , vol.109 , pp. 73
- Rosner, S.D.¹ Gaily, T.D.² Holt, R.A.³

9
- 0000455642
- M.B. Radunsky, R.J. Saykally, J. Chem. Phys. 87 (1987) 898.
- (1987) J. Chem. Phys. , vol.87 , pp. 898
- Radunsky, M.B.¹ Saykally, R.J.²

10
- 0001066784
- D.W. Ferguson, K.N. Rao, P.A. Martin, G. Guelachvili, J. Mol. Spectrosc. 153 (1992) 599.
- (1992) J. Mol. Spectrosc. , vol.153 , pp. 599
- Ferguson, D.W.¹ Rao, K.N.² Martin, P.A.³ Guelachvili, G.⁴

11
- 0038646786
- K. Boudjarane, J. Lacoursière, M. Larzillière, J. Chem. Phys. 101 (1994) 10274.
- (1994) J. Chem. Phys. , vol.101 , pp. 10274
- Boudjarane, K.¹ Lacoursière, J.² Larzillière, M.³

12
- 0038646785
- T.J. Scholl, R.A. Holt, S.D. Rosner, J. Mol. Spectrosc. 192 (1998) 424.
- (1998) J. Mol. Spectrosc. , vol.192 , pp. 424
- Scholl, T.J.¹ Holt, R.A.² Rosner, S.D.³

13
- 0032570462
- A. Al-Khalili, H. Ludwigs, P. Royen, Chem. Phys. Lett. 284 (1998) 191.
- (1998) Chem. Phys. Lett. , vol.284 , pp. 191
- Al-Khalili, A.¹ Ludwigs, H.² Royen, P.³

14
- 0034275408
- F. Michaud, F. Roux, S.P. Davis, A.-D. Nguyen, Ch.O. Laux, J. Mol. Spectrosc. 203 (2000) 1.
- (2000) J. Mol. Spectrosc. , vol.203 , pp. 1
- Michaud, F.¹ Roux, F.² Davis, S.P.³ Nguyen, A.-D.⁴ Laux, Ch.O.⁵

15
- 0007989225
- N. Honjou, E. Miyoshi, J. Mol. Struct. THEOCHEM 451 (1998) 41.
- (1998) J. Mol. Struct. THEOCHEM , vol.451 , pp. 41
- Honjou, N.¹ Miyoshi, E.²

16
- 0006802617
- S.R. Langhoff, Ch.W. Bauschlicher Jr., H. Partridge, J. Chem. Phys. 87 (1987) 4716.
- (1987) J. Chem. Phys. , vol.87 , pp. 4716
- Langhoff, S.R.¹ Bauschlicher Ch.W., Jr.² Partridge, H.³

17
- 0006803119
- S.R. Langhoff, Ch.W. Bauschlicher Jr., J. Chem. Phys. 88 (1988) 329.
- (1988) J. Chem. Phys. , vol.88 , pp. 329
- Langhoff S.R., Jr.¹ Bauschlicher Ch.W., Jr.²

18
- 0007811684
- M. Hiyama, S. Iwata, Chem. Phys. Lett. 211 (1993) 319.
- (1993) Chem. Phys. Lett. , vol.211 , pp. 319
- Hiyama, M.¹ Iwata, S.²

19
- 0011708427
- X. Li, J. Paldus, Mol. Phys. 94 (1998) 41.
- (1998) Mol. Phys. , vol.94 , pp. 41
- Li, X.¹ Paldus, J.²

20
- 0034692148
- X. Li, J. Paldus, Mol. Phys. 98 (2000) 1185.
- (2000) Mol. Phys. , vol.98 , pp. 1185
- Li, X.¹ Paldus, J.²

21
- 0000208929
- P.E. Cade, K.D. Sales, A.C. Wahl, J. Chem. Phys. 44 (1966) 1973.
- (1966) J. Chem. Phys. , vol.44 , pp. 1973
- Cade, P.E.¹ Sales, K.D.² Wahl, A.C.³

22
- 0038307819
- G.B. Bacskay, N.S. Hush, Chem. Phys. 16 (1976) 219.
- (1976) Chem. Phys. , vol.16 , pp. 219
- Bacskay, G.B.¹ Hush, N.S.²

23
- 0001370672
- W.C. Ermler, A.D. McLean, J. Chem. Phys. 73 (1980) 2297.
- (1980) J. Chem. Phys. , vol.73 , pp. 2297
- Ermler, W.C.¹ McLean, A.D.²

24
- 0000217110
- J.R. Brookeman, M.M. McEnnan, T.A. Scott, Phys. Rev. B 4 (1971) 3661.
- (1971) Phys. Rev. B , vol.4 , pp. 3661
- Brookeman, J.R.¹ McEnnan, M.M.² Scott, T.A.³

25
- 21944436774
- T.A. Scott, Phys. Rep. C 27 (1976) 89.
- (1976) Phys. Rep. C , vol.27 , pp. 89
- Scott, T.A.¹

26
- 0038646789
- D. Sundholm, P. Pyykkö, L. Laaksonen, A.J. Sadlej, Chem. Phys. 101 (1986) 219.
- (1986) Chem. Phys. , vol.101 , pp. 219
- Sundholm, D.¹ Pyykkö, P.² Laaksonen, L.³ Sadlej, A.J.⁴

27
- 0001787322
- I. Černušák, G.H.F. Diercksen, A.J. Sadlej, Chem. Phys. 108 (1986) 45.
- (1986) Chem. Phys. , vol.108 , pp. 45
- Černušák, I.¹ Diercksen, G.H.F.² Sadlej, A.J.³

28
- 36549092922
- P.L. Cummins, G.B. Bacskay, N.S. Hush, R. Ahlrichs, J. Chem. Phys. 86 (1987) 6908.
- (1987) J. Chem. Phys. , vol.86 , pp. 6908
- Cummins, P.L.¹ Bacskay, G.B.² Hush, N.S.³ Ahlrichs, R.⁴

29
- 33645830225
- D. Cremer, M. Krüger, J. Phys. Chem. 96 (1992) 3239.
- (1992) J. Phys. Chem. , vol.96 , pp. 3239
- Cremer, D.¹ Krüger, M.²

30
- 0034650096
- W.C. Bailey, Chem. Phys. 252 (2000) 57.
- (2000) Chem. Phys. , vol.252 , pp. 57
- Bailey, W.C.¹

31
- 24444434383
- H.-J. Werner, P.J. Knowles, J. Chem. Phys. 89 (1988) 5803.
- (1988) J. Chem. Phys. , vol.89 , pp. 5803
- Werner, H.-J.¹ Knowles, P.J.²

32
- 11744301188
- P.J. Knowles, H.-J. Werner, Chem. Phys. Lett. 145 (1988) 514.
- (1988) Chem. Phys. Lett. , vol.145 , pp. 514
- Knowles, P.J.¹ Werner, H.-J.²

33
- 0003872654
- Universities of Stuttgart and Birmingham
- MOLPRO 2000.1 is a package of ab initio programs written by H.J. Werner, P.J. Knowles, with contributions from R.D. Amos, A. Bernhardsson, A. Berning, P. Celani, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, T. Korona, R. Lindh, A.W. Lloyd, S.J. McNicholas, F.R. Manby, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, G. Rauhut, M. Schütz, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, Universities of Stuttgart and Birmingham, 2000.
- (2000) MOLPRO 2000.1
- Werner, H.J.¹ Knowles, P.J.² Amos, R.D.³ Bernhardsson, A.⁴ Berning, A.⁵ Celani, P.⁶ Cooper, D.L.⁷ Deegan, M.J.O.⁸ Dobbyn, A.J.⁹ Eckert, F.¹⁰ Hampel, C.¹¹ Hetzer, G.¹² Korona, T.¹³ Lindh, R.¹⁴ Lloyd, A.W.¹⁵ McNicholas, S.J.¹⁶ Manby, F.R.¹⁷ Meyer, W.¹⁸ Mura, M.E.¹⁹ Nicklass, A.²⁰ more..

34
- 4143095330
- R.A. Kendall, T.H. Dunning Jr., R.J. Harrison, J. Chem. Phys. 96 (1992) 6796.
- (1992) J. Chem. Phys. , vol.96 , pp. 6796
- Kendall, R.A.¹ Dunning T.H., Jr.² Harrison, R.J.³

35
- 26444474547
- D.E. Woon, T.H. Dunning Jr., J. Chem. Phys. 100 (1994) 2975.
- (1994) J. Chem. Phys. , vol.100 , pp. 2975
- Woon, D.E.¹ Dunning T.H., Jr.²

36
- 36449006587
- D.E. Woon, T.H. Dunning Jr., J. Chem. Phys. 103 (1995) 4572.
- (1995) J. Chem. Phys. , vol.103 , pp. 4572
- Woon, D.E.¹ Dunning T.H., Jr.²

37
- 0036629173
- R. Polák, J. Fišer, Spectrochim. Acta A 58 (2002) 2029.
- (2002) Spectrochim. Acta A , vol.58 , pp. 2029
- Polák, R.¹ Fišer, J.²

38
- 0038631785
- R. Polák, J. Fišer, Collect. Czech. Chem. Commun. 68 (2003) 509.
- (2003) Collect. Czech. Chem. Commun. , vol.68 , pp. 509
- Polák, R.¹ Fišer, J.²

39
- 0002232990
- H.D. Cohen, C.C.J. Roothaan, J. Chem. Phys. 43 (1965) S34.
- (1965) J. Chem. Phys. , vol.43
- Cohen, H.D.¹ Roothaan, C.C.J.²

40
- 3343023986
- G.H.F. Diercksen, B.O. Roos, A.J. Sadlej, Chem. Phys. 59 (1981) 29.
- (1981) Chem. Phys. , vol.59 , pp. 29
- Diercksen, G.H.F.¹ Roos, B.O.² Sadlej, A.J.³

41
- 0003392598
- Lund University, Sweden
- K. Andersson, M.R.A. Blomberg, M.P. Fülscher, G. Karlström, R. Lindh, P.-A. Malmqvist, P. Neogrády, J. Olsen, B.O. Roos, A.J. Sadlej, M. Schütz, L. Seijo, L. Serrano-Andrés, P.E.M. Siegbahn, P.-O. Widmark, MOLCAS-4 is a package of ab initio programs, Lund University, Sweden, 1997.
- (1997) MOLCAS-4 is a Package of ab Initio Programs
- Andersson, K.¹ Blomberg, M.R.A.² Fülscher, M.P.³ Karlström, G.⁴ Lindh, R.⁵ Malmqvist, P.-A.⁶ Neogrády, P.⁷ Olsen, J.⁸ Roos, B.O.⁹ Sadlej, A.J.¹⁰ Schütz, M.¹¹ Seijo, L.¹² Serrano-Andrés, L.¹³ Siegbahn, P.E.M.¹⁴ Widmark, P.-O.¹⁵

42
- 84987142743
- I. Paidarová, J. Vojtík, L. Češpiva, J. Šavrda, V. Špirko, Int. J. Quantum Chem. 38 (1990) 283.
- (1990) Int. J. Quantum Chem. , vol.38 , pp. 283
- Paidarová, I.¹ Vojtík, J.² Češpiva, L.³ Šavrda, J.⁴ Špirko, V.⁵

43
- 0037970615
- J. Vojtík, L. Češpiva, I. Paidarová, J. Šavrda, J. Mol. Struct. THEOCHEM 227 (1991) 111.
- (1991) J. Mol. Struct. THEOCHEM , vol.227 , pp. 111
- Vojtík, J.¹ Češpiva, L.² Paidarová, I.³ Šavrda, J.⁴

44
- 21744451559
- J. Fišer, J. Vojtík, Chem. Phys. 182 (1994) 217.
- (1994) Chem. Phys. , vol.182 , pp. 217
- Fišer, J.¹ Vojtík, J.²

45
- 0037632367
- J. Vojtík, J. Fišer, Chem. Phys. 218 (1997) 13.
- (1997) Chem. Phys. , vol.218 , pp. 13
- Vojtík, J.¹ Fišer, J.²

46
- 84968515967
- J.W. Cooley, Math. Comp. 15 (1961) 363.
- (1961) Math. Comp. , vol.15 , pp. 363
- Cooley, J.W.¹

47
- 0003641576
- Springer, Berlin
- C. deBoor, A Practical Guide to Splines, Springer, Berlin, 1978.
- (1978) A Practical Guide to Splines
- DeBoor, C.¹

48
- 0031592430
- M. Tokman, D. Sundholm, P. Pyykkö, J. Olsen, Chem. Phys. Lett. 265 (1997) 60.
- (1997) Chem. Phys. Lett. , vol.265 , pp. 60
- Tokman, M.¹ Sundholm, D.² Pyykkö, P.³ Olsen, J.⁴

49
- 84987142859
- S.R. Langhoff, E.R. Davidson, Int. J. Quantum Chem. 8 (1974) 61.
- (1974) Int. J. Quantum Chem. , vol.8 , pp. 61
- Langhoff, S.R.¹ Davidson, E.R.²

50
- 36749104744
- M.R.A. Blomberg, P.E.M. Siegbahn, J. Chem. Phys. 78 (1983) 5682.
- (1983) J. Chem. Phys. , vol.78 , pp. 5682
- Blomberg, M.R.A.¹ Siegbahn, P.E.M.²

51
- 2642671818
- C.H. Townes, B.P. Dailey, J. Chem. Phys. 17 (1949) 782.
- (1949) J. Chem. Phys. , vol.17 , pp. 782
- Townes, C.H.¹ Dailey, B.P.²

52
- 0009149592
- W. Gordy, Discuss. Faraday Soc. 19 (1955) 14.
- (1955) Discuss. Faraday Soc. , vol.19 , pp. 14
- Gordy, W.¹

53
- 0004107893
- Van Nostrand, London
- T.M. Sugden, C.N. Kenney, Microwave Spectroscopy of Gases, Van Nostrand, London, 1965.
- (1965) Microwave Spectroscopy of Gases
- Sugden, T.M.¹ Kenney, C.N.²

54
- 0003849847
- Academic Press, London
- E.A.C. Lucken, Nuclear Quadrupole Coupling Constants, Academic Press, London, 1969.
- (1969) Nuclear Quadrupole Coupling Constants
- Lucken, E.A.C.¹

55
- 11644266970
- R.S. Mulliken, J. Chem. Phys. 23 (1955) 1833.
- (1955) J. Chem. Phys. , vol.23 , pp. 1833
- Mulliken, R.S.¹

56
- 0037177730
- R. Polák, J. Fišer, J. Mol. Struct. THEOCHEM 584 (2002) 69; J. Mol. Struct. THEOCHEM 589-590 (2002) 465.
- (2002) J. Mol. Struct. THEOCHEM , vol.584 , pp. 69
- Polák, R.¹ Fišer, J.²

57
- 0037119103
- R. Polák, J. Fišer, J. Mol. Struct. THEOCHEM 584 (2002) 69; J. Mol. Struct. THEOCHEM 589-590 (2002) 465.
- (2002) J. Mol. Struct. THEOCHEM , vol.589-590 , pp. 465

58
- 36849130695
- A.D. Buckingham, J. Chem. Phys. 36 (1962) 3096.
- (1962) J. Chem. Phys. , vol.36 , pp. 3096
- Buckingham, A.D.¹

59
- 0000182885
- M.L. Orlov, J.F. Ogilvie, J.W. Nibler, J. Mol. Spectrosc. 185 (1997) 128.
- (1997) J. Mol. Spectrosc. , vol.185 , pp. 128
- Orlov, M.L.¹ Ogilvie, J.F.² Nibler, J.W.³

60
- 0034506256
- X. Li, J. Paldus, J. Chem. Phys. 113 (2000) 9966.
- (2000) J. Chem. Phys. , vol.113 , pp. 9966
- Li, X.¹ Paldus, J.²

61
- 36449005496
- H.-J. Werner, P.J. Knowles, J. Chem. Phys. 94 (1991) 1264.
- (1991) J. Chem. Phys. , vol.94 , pp. 1264
- Werner, H.-J.¹ Knowles, P.J.²

62
- 0035624881
- T. Müller, M. Dallos, H. Lischka, Z. Dubrovay, P.G. Szalay, Theor. Chem. Acc. 105 (2001) 227.
- (2001) Theor. Chem. Acc. , vol.105 , pp. 227
- Müller, T.¹ Dallos, M.² Lischka, H.³ Dubrovay, Z.⁴ Szalay, P.G.⁵

63
- 4243215363
- G.H.F. Diercksen, W.P. Kraemer, A.J. Sadlej, Chem. Phys. Lett. 82 (1981) 117.
- (1981) Chem. Phys. Lett. , vol.82 , pp. 117
- Diercksen, G.H.F.¹ Kraemer, W.P.² Sadlej, A.J.³

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