17 Theoretical Analysis of Phase-Transition Temperature
329
52. Tachikawa M, Mori K, Suzuki K, Iguchi K (1998) Int J Quant Chem 70:491
53. Tachikawa M, Mori K, Nakai H, Iguchi K (1998) Chem Phys Lett 290:437
54. Tachikawa M, Mori K, Osamura Y (1999) Mol Phys 96:1207
55. Pulay P (1969) Mol Phys 17:197
56. Binkley JS, Pople JA, Hehre WJ (1980) J Am Chem Soc 102:939
57. Gordon MS, Binkley JS, Pople JA, Pietro WJ, Hehre WJ (1982) J Am Chem Soc 104:2797
58. Pietro WJ, Fracl MM, Hehre WJ, Defrees DJ, Pople JA, Binkley JS (1982) J Am Chem Soc
104:5039
59. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski
VG, Montgomery JA Jr, Startmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD,
Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B,
Pomelli C, Adamo C, Clifford S, Ochterski J, Patersson GA, Ayala PY, Cui Q, Morokuma
K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Stefanov
BB, Liu G, Liashenko A, Piskorz P, Imamori I, Gomperts R, Martin RL, Fox DJ, Keith T, AlLaham MA, Peng CY, Nakayakkara A, Gonzales C, Challacombe M, Gill PMW, Johnson B,
Chen W, Wong MW, Andres JL, Head-Gordon M, Replogle ES, Pople JA (1998) Gaussian 98.
Gaussian, Inc, Pittsburgh
60. Mulliken RS (1928) Phys Rev 32:186
61. Ubbelohde AR, Gallagher KJ (1955) Acta Crystallogr 8:71
62. Semmingsen D (1973) Acta Chem Scand 27:3961
63. Samuelsen J, Semmingsen D (1977) J Phys Chem Solids 38:1275
64. Ehrhardt K-D, Bauchenau U, Samuelsen EJ, Maier HD (1984) Phys Rev B 29:996
65. Semmingsen F, Feder J (1974) Solid State Commun 15:1369
66. Hollander FJ, Semmingsen D, Koetzle TF (1977) J Chem Phys 67:4825
67. Semmingsen D, Hollander FJ, Koetzle TF (1977) J Chem Phys 66:4405
68. Moritomo Y, Tokura Y, Takahashi H, Mori N (1991) Phys Rev Lett 67:2041
69. Dalal N, Klymachyov A, Bussmann-Holder A (1998) Phys Rev Lett 81:5924
70. Pulay P (1977) In: Schaefer HF (ed) Applications in electronic structure theory. Plenum, New
York, p 153
71. Jahn HA, Teller E (1937) Proc R Soc A 161:220
72. Loiacono GM, Balascio JF, Osborne W (1974) Appl Phys Lett 24:455
73. Moritomo Y, Tokura Y, Nagaosa N, Suzuki T, Kumagai K (1993) Phys Rev Lett 71:2833
74. Moritomo Y, Katsufuji T, Tokura Y (1991) J Chem Phys 95:2244
75. Aratono Y, Matsumoto T, Takayanagi T, Kumada T, Komaguchi K, Miyazaki T (1998) J Phys
Chem A 102:1501
76. Thomä NH, Meier TW, Evens PR, Leadlay PF (1998) Biochemistry 37:14386
77. Karsten WE, Hwang C-C, Cook PF (1999) Biochemistry 38:4398
78. Gordon MS, Binkley JS, Pople JA (1983) J Am Chem Soc 104:2797
329
52. Tachikawa M, Mori K, Suzuki K, Iguchi K (1998) Int J Quant Chem 70:491
53. Tachikawa M, Mori K, Nakai H, Iguchi K (1998) Chem Phys Lett 290:437
54. Tachikawa M, Mori K, Osamura Y (1999) Mol Phys 96:1207
55. Pulay P (1969) Mol Phys 17:197
56. Binkley JS, Pople JA, Hehre WJ (1980) J Am Chem Soc 102:939
57. Gordon MS, Binkley JS, Pople JA, Pietro WJ, Hehre WJ (1982) J Am Chem Soc 104:2797
58. Pietro WJ, Fracl MM, Hehre WJ, Defrees DJ, Pople JA, Binkley JS (1982) J Am Chem Soc
104:5039
59. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski
VG, Montgomery JA Jr, Startmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD,
Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B,
Pomelli C, Adamo C, Clifford S, Ochterski J, Patersson GA, Ayala PY, Cui Q, Morokuma
K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Stefanov
BB, Liu G, Liashenko A, Piskorz P, Imamori I, Gomperts R, Martin RL, Fox DJ, Keith T, AlLaham MA, Peng CY, Nakayakkara A, Gonzales C, Challacombe M, Gill PMW, Johnson B,
Chen W, Wong MW, Andres JL, Head-Gordon M, Replogle ES, Pople JA (1998) Gaussian 98.
Gaussian, Inc, Pittsburgh
60. Mulliken RS (1928) Phys Rev 32:186
61. Ubbelohde AR, Gallagher KJ (1955) Acta Crystallogr 8:71
62. Semmingsen D (1973) Acta Chem Scand 27:3961
63. Samuelsen J, Semmingsen D (1977) J Phys Chem Solids 38:1275
64. Ehrhardt K-D, Bauchenau U, Samuelsen EJ, Maier HD (1984) Phys Rev B 29:996
65. Semmingsen F, Feder J (1974) Solid State Commun 15:1369
66. Hollander FJ, Semmingsen D, Koetzle TF (1977) J Chem Phys 67:4825
67. Semmingsen D, Hollander FJ, Koetzle TF (1977) J Chem Phys 66:4405
68. Moritomo Y, Tokura Y, Takahashi H, Mori N (1991) Phys Rev Lett 67:2041
69. Dalal N, Klymachyov A, Bussmann-Holder A (1998) Phys Rev Lett 81:5924
70. Pulay P (1977) In: Schaefer HF (ed) Applications in electronic structure theory. Plenum, New
York, p 153
71. Jahn HA, Teller E (1937) Proc R Soc A 161:220
72. Loiacono GM, Balascio JF, Osborne W (1974) Appl Phys Lett 24:455
73. Moritomo Y, Tokura Y, Nagaosa N, Suzuki T, Kumagai K (1993) Phys Rev Lett 71:2833
74. Moritomo Y, Katsufuji T, Tokura Y (1991) J Chem Phys 95:2244
75. Aratono Y, Matsumoto T, Takayanagi T, Kumada T, Komaguchi K, Miyazaki T (1998) J Phys
Chem A 102:1501
76. Thomä NH, Meier TW, Evens PR, Leadlay PF (1998) Biochemistry 37:14386
77. Karsten WE, Hwang C-C, Cook PF (1999) Biochemistry 38:4398
78. Gordon MS, Binkley JS, Pople JA (1983) J Am Chem Soc 104:2797