Comparison of the polarizabilities and hyperpolarizabilities obtained from finite basis set and finite difference Hartree-Fock calculations for diatomic molecules: III. the ground states of N2, CO and BF

Journal of Physics B: Atomic, Molecular and Optical Physics

Volumn 40, Issue 5, 2007, Pages 877-896

  Kobus, J ^a   Moncrieff, D ^b   Wilson, S ^c  

^a NICOLAUS COPERNICUS UNIVERSITY   (Poland)

^b FLORIDA STATE UNIVERSITY   (United States)

^c Faculty of Natural Sciences   (Slovakia)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ELECTROMAGNETIC WAVE POLARIZATION; FINITE DIFFERENCE METHOD; GROUND STATE; MATHEMATICAL MODELS; SET THEORY;

DIPOLE POLARIZABILITY; HARTREE-FOCK CALCULATIONS; HYPERPOLARIZABILITY;

MOLECULAR DYNAMICS;

EID: 33947605212     PISSN: 09534075     EISSN: 13616455     Source Type: Journal    
DOI: 10.1088/0953-4075/40/5/005     Document Type: Article

References (114)

1. Williams D J (ed) 1983 Properties of Organic and Polymeric Materials (Washington, DC: American Chemical Society)
2. Shen Y R 1984 The Principles of Nonlinear Optics (New York: Academic)
3. Yariv A 1985 Optical Electronics (New York: Holt Saunders)
4. Chemla D S and Zyss J (ed) 1987 Nonlinear Optical Properties of Organic Molecules and Crystals vols 1 and 2 (Orlando, FL: Academic)
5. Bishop D M 1990 Rev. Mod. Phys. 62 343
6. Butcher P N and Cotter D 1990 The Elements of Nonlinear Optics (Cambridge: Cambridge University Press)
7. Prasad P N and Williams D J (ed) 1991 Introduction to Non-linear Optical Effects in Molecules (New York: Wiley)
8. Boyd R J 1992 Nonlinear Optics 2nd edn (New York: Academic)
9. Michl J (ed) 1994 Optical nonlinearities in chemistry Chem. Rev. 94 1-278
10. Bishop D M 1994 Adv. Quantum Chem. 25 1
11. Singh H S and Miyata S (ed) 1997 Nonlinear Optics of Organic Molecules and Polymers (Boca Raton, FL: CRC Press)
12. Prigogine I and Rice S A (ed) 1998 Molecular vibration and nonlinear optics Adv. Chem. Phys. 104 1
13. Nalwa H S (ed) 2001 Nonlinear Optical Properties Handbook of Advanced Electronic and Photonic Materials and Devices 9 (San Diego, CA: Academic)
14. Maroulis G (ed) 2004 J. Comp. Meth. Sci. and Eng. 4 Nos 3 and 4
15. Buckingham A D 1967 Adv. Chem. Phys. 12 107
16. Maitland G C, Rigby M, Smith E B and Wakeham W A 1981 Intermolecular Forces; Their Origin and Determination (Oxford: Clarendon)
17. Birnabaum G 1985 Phenomena Induced by Intermolecular Interactions (New York: Plenum)
18. Rao N and Weber A (ed) 1992 Collisional Line Mixing in Spectroscopy of the Earth's Atmosphere and Interstellar Medium (New York: Academic)
19. Frommhold L 1992 Collision-Induced Absorption in Gases (Cambridge: Cambridge University Press)
20. Tabisz G C and Neuman M N (ed) 1995 Collision and Interaction Induced Spectroscopy (Dordrecht: Kluwer)
21. Zoppi M and Uliva L (ed) 1997 Spectral Line Shapes (New York: American Institute of Physics)
22. Bonin K D and Kresin V V 1997 Electric-Dipole Polarizabilities of Atoms, Molecules and Clusters (Singapore: World Scientific)
23. Krumins A, Millers D, Muzikante I, Sternbergs A and Zauls V (ed) 2003 Advanced Organic and Inorganic Optical Materials (Bellingham WA: SPIE-Int. Soc. Opt. Eng.)
24. Faulques E C, Perry D L and Yeremenko A V (ed) 2004 Spectroscopy of Emerging Materials (NATO Science Series II: Mathematics, Physics and Chemistry 165) (Dordrecht: Kluwer Academic)
25. Allen M P and Tildesley D J 1987 Computer Simulation of Liquids (Oxford: Clarendon)
26. Warshel A 1997 Computer Modeling of Chemical Reactions in Enzymes and Solutions (New York: Wiley)
27. Heyes D M 1998 The Liquid State: Applications of Molecular Simulation (New York: Wiley)
28. Reichardt C 1998 Solvents and Solvent Effects in Organic Chemistry (Weinheim: VCH)
29. Lazzeretti P 2003 Handbook of Molecular Physics and Quantum Chemistry vol 3 ed S Wilson, P F Bernath and R McWeeny (Chichester: Wiley) p 53
30. Huteheson L D (ed) 1987 Optical Engineering: Integrated Optical Components and Circuits vol 13 (New York: Dekker)
31. Marder S R, Sohn J E and Stucky G D (ed) 1991 Materials for Nonlinear Optics: Chemical Perspectives (ACS Symp. Ser. 455) (Washington, DC: American Chemical Society)
32. Kanis D R, Ratner M A and Marks T J 1994 Chem. Rev. 94 195
33. Dalton L R et al 1999 J. Mater. Chem. 9 1905
34. Arrighini G P, Guidotti C and Salvetti O 1970 J. Chem. Phys. 52 1037
35. Liebmann S P and Moskowitz J 1971 J. Chem. Phys. 54 3622
36. Jaszunski M, Okninski A and Sadlej A J 1972 Acta Phys. Pol. A 41 595
37. Thomsen K and Swanstrøm P 1973 Mol. Phys. 26 751
38. Werner H J and Meyer W 1976 Mol. Phys. 31 855
39. Swanstrøm P, Kraemer W P and Diercksen G H F 1977 Theor. Chim. Acta 44 109
40. Sadlej A J 1977 Chem. Phys. Lett. 47 50
41. Sadlej A J 1977 Mol. Phys. 34 731
42. Segher G and Kochanski E 1980 Int. J. Quantum Chem. 17 955
43. Wilson S and Sadlej A J 1981 Theor. Chim. Acta 60 19
44. Diercksen G H F, Kellö V and Sadlej A J 1983 J. Chem. Phys. 79 2918
45. Shelton D P and Rice J E 1994 Chem. Rev. 94 329
46. Papadopoulos M G, Waite J and Buckingham A D 1995 J. Chem. Phys. 102 371
47. Larsen H, Hättig C, Olsen J and Jørgensen P 1998 Chem. Phys. Letts. 291 536
48. Ingamells V E, Papadopoulos M G, Handy N C and Willetts A 1998 J. Chem. Phys. 109 1845
49. Kobus J, Moncrieff D and Wilson S 1997 Mol. Phys. 92 1015
50. Kobus J, Moncrieff D and Wilson S 2001 Mol. Phys. 99 315
51. Maroulis G 1998 J. Chem. Phys. 108 5432
52. Jensen F 2002 J. Chem. Phys. 117 9234
53. Maroulis G 2003 J. Mol. Struct. THEOCHEM 633 177
54. Maroulis G and Pouchan C 1998 Phys. Rev. A 57 2440
55. Maroulis G 1998 Chem. Phys. Lett. 289 403
56. Maroulis G 1999 J. Chem. Phys. 111 583
57. Xenides D and Maroulis G 2000 Chem. Phys. Lett. 319 618
58. Maroulis G 2003 J. Chem. Phys. 118 2673
59. Taylor P R, Lee T J, Rice J E and Almlöf J 1989 Chem. Phys. Lett. 163 359
60. Rice J E, Amos R D, Colwell S M, Handy N C and Sanz J 1999 J. Chem. Phys. 111 583
61. Stähelin M, Moylan C R, Burland D M, Willetts A, Rice J E, Shelton D P and Donley E A 1993 J. Chem. Phys. 98 5595
62. Sadlej A J 1988 Collection Czechoslovak Chem. Commun 53 1995
63. Sadlej A J 1991 Theor. Chim. Acta 79 123
64. McCullough E A Jr 1975 J. Chem. Phys. 63 5050
65. Christiansen P A and McCullough E A Jr 1979 Chem. Phys. Lett. 63 570
66. Adamowicz L 1988 Mol. Phys. 65 1047
67. Kobus J, Moncrieff D and Wilson S 2001 J. Phys. B: At. Mol. Opt. Phys. 34 5127
68. Kobus J, Moncrieff D and Wilson S 2004 J. Phys. B: At. Mol. Opt. Phys. 37 571
69. Moncrieff D and Wilson S 1993 Chem. Phys. Lett. 209 423
70. Moncrieff D and Wilson S 1993 J. Phys. B: At. Mol. Opt. Phys. 26 1605
71. Kobus J, Moncrieff D and Wilson S 1994 J. Phys. B: At. Mol. Opt. Phys. 27 2867
72. Kobus J, Moncrieff D and Wilson S 1994 J. Phys. B: At. Mol. Opt. Phys. 27 5139
73. Kobus J, Moncrieff D and Wilson S 1995 Mol. Phys. 86 1315
74. Moncrieff D, Kobus J and Wilson S 1995 J. Phys. B: At. Mol. Opt. Phys. 28 4555
75. Moncrieff D, Kobus J and Wilson S 1998 Mol. Phys. 93 713
76. Kobus J, Moncrieff D and Wilson S 1999 Mol. Phys. 96 1559
77. Kobus J, Moncrieff D and Wilson S 2000 Mol. Phys. 98 401
78. Kobus J, Quiney H M and Wilson S 2001 J. Phys. B: At. Mol. Opt. Phys. 34 2045
79. Kobus J, Moncrieff D and Wilson S 2000 Phys. Rev. A 62 062503
80. Moncrieff D and Wilson S 1996 J. Phys. B: At. Mol. Opt. Phys. 29 2425
81. Moncrieff D and Wilson S 1998 J. Phys. B: At. Mol. Opt. Phys. 31 3819
82. Moncrieff D and Wilson S 1999 J. Phys. B: At. Mol. Opt. Phys. 32 2195
83. Maroulis G 1991 J. Chem. Phys. 94 1182
84. Maroulis G 1992 J. Chem. Phys. 96 6048
85. Maroulis G 1992 J. Chem. Phys. 97 4188
86. Maroulis G 1994 J. Chem. Phys. 101 4949
87. Chong D P and Langhoff S R 1990 J. Chem. Phys. 93 570
88. Beck D R and Gay D H 1990 J. Chem. Phys. 93 7264
89. Frisch M J et al 1998 Gaussian 98 (Pittsburgh, PA: Gaussian, Inc.)
90. Dalgarno A 1962 Adv. Chem. Phys. 12 281
91. Stevens R M, Pitzer R M and Lipscomb W N 1963 J. Chem. Phys. 38 550
92. Langhoff P W, Karplus M and Hurst R P 1966 J. Chem. Phys. 44 505
93. Gerratt J and Mills I M 1968 J. Chem. Phys. 49 1719
94. Hurst G J B, Dupuis M and Clementi E 1988 J. Chem. Phys. 89 385
95. Moncrieff D and Wilson S 2005 Intern. J. Quantum Chem. 101 363
96. Wilson S 2003 Handbook of Molecular Physics and Quantum Chemistry vol 2 ed S Wilson, P F Bernath and R McWeeny (Chichester: Wiley) p 585
97. Feller D and Ruedenberg K 1979 Theor. Chim. Acta 52 231
98. Schmidt M W and Ruedneberg K 1979 J. Chem. Phys. 71 3951
99. Wilson S 1980 Theor. Chim. Acta 57 53
100. Wilson S 1980 Theor. Chim. Acta 58 31
101. Wilson S 1980 Theor. Chim. Acta 59 71
102. Kobus J 1993 Chem. Phys. Lett. 202 7
103. Kobus J 1997 Adv. Quantum Chem. 28 1
104. McCullough E A 1998 Encyclopedia of Computational Chemistry vol 3 ed P v R Schleyer, N L Allinger, T Clarke, J Gasteiger, P A Kollman, H F Schaefer III and P R Schreiner (Chichester: Wiley) p 1941
105. Kobus J 2003 Handbook of Molecular Physics and Quantum Chemistry vol 2 ed S Wilson, P F Bernath and R McWeeny (Chichester: Wiley) p 111
106. Laaksonen L, Pyykkö P and Sundholm D 1986 Comput. Phys. Rept. 4 313
107. Kobus J, Laaksonen L and Sundholm D 1996 Comput. Phys. Commun. 98 346
108. Cohen H D and Roothaan C C J 1965 J. Chem. Phys. 43 34
109. Pople J A, McIver J W Jr and Ostlund N S 1968 J. Chem. Phys. 49 2960
110. Zyss J 1979 J. Chem. Phys. 70 3333
111. Zyss J 1979 J. Chem. Phys. 70 3341
112. Zyss J 1979 J. Chem. Phys. 71 909
113. Diercksen G H F and Sadlej A J 1981 J. Chem. Phys. 75 1253
114. Sim F, Chim S, Dupuis M and Rice J E 1993 J. Phys. Chem. 97 1158