NIST-JANAF thermochemical tables. II. Three molecules related to atmospheric chemistry: HNO3, H2SO4, and H2O2

Journal of Physical and Chemical Reference Data

Volumn 32, Issue 2, 2003, Pages 879-901

  Dorofeeva, Olga V ^a   Iorish, Vladimir S ^a   Novikov, Vladimir P ^b   Neumann, David B ^c  

^a JOINT INSTITUTE FOR HIGH TEMPERATURES   (Russian Federation)

^b MOSCOW STATE UNIVERSITY   (Russian Federation)

^c UNIVERSITY OF MARYLAND BALTIMORE COUNTY   (United States)

Author keywords

Critical evaluation; Hydrogen peroxide; Internal rotation; Molecular structure; Nitric acid; Spectroscopic properties; Sulfuric acid; Thermodynamic properties

Indexed keywords

ATMOSPHERIC CHEMISTRY; HYDROGEN PEROXIDE; MOLECULAR STRUCTURE; MOLECULES; SULFURIC ACID; THERMODYNAMIC PROPERTIES; THERMODYNAMICS;

CRITICAL EVALUATION; HIGH TEMPERATURE; INTERNAL ROTATIONS; POLYATOMIC MOLECULES; SPECTROSCOPIC INFORMATION; SPECTROSCOPIC PROPERTY; THERMOCHEMICAL PROPERTIES; THERMODYNAMIC FUNCTIONS;

NITRIC ACID;

EID: 4143062233     PISSN: 00472689     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1547435     Document Type: Review

References (346)

1. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud. JANAF Thermochemical Tables, 3rd ed. [J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985)]; M. W. Chase, NIST-JANAF Thermochemical Tables, 4th ed. [J. Phys. Chem. Ref. Data Monograph No. 9 (1998)].
2. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud. JANAF Thermochemical Tables, 3rd ed. [J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985)]; M. W. Chase, NIST-JANAF Thermochemical Tables, 4th ed. [J. Phys. Chem. Ref. Data Monograph No. 9 (1998)].
3. L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances, 4th ed. (Hemisphere, New York, 1989). Vol. 1, Part 1.
4. A. P. Cox, M. C. Ellis, C. J. Attfield, and A. C. Ferris, J. Mol. Struct. 320, 91 (1994).
5. A. G. Maki and J. S. Wells, J. Mol. Spectrosc. 82, 427 (1980).
6. A. G. Maki and J. S. Wells, J. Mol. Spectrosc. 108, 17 (1984).
7. A. G. Maki and W. B. Olson, J. Mol. Spectrosc. 133, 171 (1989).
8. A. Perrin, O. Lado-Bordowsky, and A. Valentin, Mol. Phys. 67, 249 (1989).
9. T. L. Tan, E. C. Looi, and K. T. Lua, J. Mol. Spectrosc. 155, 420 (1992).
10. T. L. Tan, E. C. Looi, and K. T. Lua, Spectrochim. Acta A 48, 975 (1992).
11. A. Perrin, V. Jaouen, A. Valentin, J.-M. Flaud, and C. Camy-Peyret, J. Mol. Spectrosc. 157, 112 (1993).
12. A. Perrin, J.-M. Flaud, C. Camy-Peyret, B. P. Winnewisser, S. Klee, A. Goldman, F. J. Murcray, R. D. Blatherwick, F. S. Bonomo, D. G. Muircray, and C. P. Rinsland, J. Mol. Spectrosc. 166, 224 (1994).
13. E. C. Looi, T. L. Lan, W. F. Wang, and P. P. Ong, J. Mol. Spectrosc. 176, 222 (1996).
14. J. M. Sirota, M. Weber, D. C. Reuter, and A. Perrin, J. Mol. Spectrosc. 184, 140 (1996).
15. T. M. Goyette, L. C. Oesterling, D. T. Petkie, R. A. Booker, P. Helminger, and F. C. De Lucia, J. Mol. Spectrosc. 175, 395 (1996).
16. R. L. Kuczkowski, R. D. Suenram, and J. Frank, J. Am. Chem. Soc. 103, 2561 (1981).
17. P. A. Giguere, I. D. Liu, J. S. Dugdale, and J. A. Morrison, Can. J. Chem. 32, 117 (1954).
18. K. S. Pitzer, Quantum Chemistry (Prentice-Hall, Englewood Cliffs, N.J., 1953).
19. J. G. Aston and J. J. Fritz, Thermodynamics and Statistical Thermodynamics (Wiley, New York, 1959).
20. G. N. Lewis, M. Randall, K. S. Pitzer, and L. Brewer, Thermodynamics, 2nd ed. (McGraw-Hill, New York, 1961).
21. S. G. Frankiss and J. H. S. Green, Chemical Thermodynamics (The Chemical Society, London, 1973), Vol. 1, Chap. 8, pp. 268-316.
22. J. D. Lewis, T. B. Malloy, Jr., T. H. Chao, and J. Laane, J. Mol. Struct. 12, 427 (1972).
23. J. D. Lewis and J. Laane, J. Mol. Spectrosc. 65, 147 (1977).
24. NIST-TRC Thermodynomic Tables. Thermodynamics Research Center, National Institute of Standards and Technology, Boulder, CO (1942-2003); formerly Thermodynamics Research Center, Texas A&M University, College Station, TX.
25. J. Thomsen, Thermochemische Untersuchungen (Barth, Leipzig, 1882).
26. E. Abel, H. Schmid, and M. Stein, Z. Elektrochem. 36, 692 (1930).
27. G. Becker and W. A. Roth, Z. Elektrochem. 40, 836 (1934).
28. W. R. Forsythe and W. F. Giauque, J. Am. Chem. Soc. 64, 48 (1942).
29. W. R. Forsythe and W. F. Giauque, J. Am. Chem. Soc. 65, 2479 (1943).
30. E. J. Jones, J. Am. Chem. Soc. 65, 2274 (1943).
31. G. Feick, J. Am. Chem. Soc. 76, 5858 (1954).
32. J. D. Brandner, N. M. Junk, J. W. Lawrence, and J. Robins, J. Chem. Eng. Data 7, 227 (1962).
33. 9 M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, JANAF Thermochemical Tables, 3rd ed. [J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985)].
34. L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances, 4th ed. (Hemisphere, New York, 1989), Vol. 1, Part 1.
35. M. Sana, G. Leroy, D. Peeters, and C. Wilante, J. Mol. Struct. THEOCHEM 41, 249 (1988).
36. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, GAUSSIAN 98 (Gaussian, Inc., Pittsburgh, PA,1998), Revision A.11.
37. A. P. Cox, M. C. Ellis, C. J. Attfield, and A. C. Ferris, J. Mol. Struct. 320, 91 (1994).
38. A. P. Cox and J. M. Riveros, J. Chem. Phys. 42, 3106 (1965).
39. D. J. Millen and J. R. Morton, J. Chem. Soc. 1523 (1960).
40. T. J. Lee, J. Phys. Chem. 99, 1943 (1995).
41. P. N. Ghosh, C. E. Blom, and A. Bauder, J. Mol. Spectrosc. 89, 159 (1981).
42. M. P. McGrath, M. M. Francl, F. S. Rowland, and W. J. Hehre, J. Phys. Chem. 92, 5352 (1988).
43. J. K. Messer, F. C. De Lucia, and P. Helminger, J. Mol. Spectrosc. 104, 417 (1984).
44. W. C. Bowman, F. C. De Lucia, and P. Helminger, J. Mol. Spectrosc. 88, 431 (1981).
45. G. Cazzoli and F. C. De Lucia, J. Mol. Spectrosc. 76, 131 (1979).
46. V. K. Kaushik and P. Venkateswarlu, Chem. Phys. Lett. 48, 115 (1977).
47. V. K. Kaushik and P. Venkateswarlu, Z. Naturforsch. A 32, 183 (1977).
48. G. E. McGraw, D. L. Bernitt, and I. C. Hisatsune, J. Chem. Phys. 42, 237 (1965).
49. A. G. Maki and J. S. Wells, J. Mol. Spectrosc. 82, 427 (1980).
50. A. G. Maki and J. S. Wells, J. Mol. Spectrosc. 108, 17 (1984).
51. A. G. Maki and W. B. Olson, J. Mol. Spectrosc. 133, 171 (1989).
52. A. Perrin, O. Lado-Bordowsky, and A. Valentin, Mol. Phys. 67, 249 (1989).
53. T. L. Tan, E. C. Looi, and K. T. Lua, J. Mol. Spectrosc. 155, 420 (1992).
54. T. L. Tan, E. C. Looi, and K. T. Lua, Spectrochim. Acta A 48, 975 (1992).
55. A. Perrin, V. Jaouen, A. Valentin, J.-M. Flaud, and C. Camy-Peyret, J. Mol. Spectrosc. 157, 112 (1993).
56. A. Perrin, J.-M. Flaud, C. Camy-Peyret, B. P. Winnewisser, S. Klee, A. Goldman, F. J. Murcray, R. D. Blatherwick, F. S. Bonomo, D. G. Muircray, and C. P. Rinsland, J. Mol. Spectrosc. 166, 224 (1994).
57. E. C. Looi, T. L. Lan, W. F. Wang, and P. P. Ong, J. Mol. Spectrosc. 176, 222 (1996).
58. J. M. Sirota, M. Weber, D. C. Reuter, and A. Perrin, J. Mol. Spectrosc. 184, 140 (1996).
59. T. M. Goyette, L. C. Oesterling, D. T. Petkie, R. A. Booker, P. Helminger, and F. C. De Lucia, J. Mol. Spectrosc. 175, 395 (1996).
60. S. Mohan and K. G. Ravikumar, Indian J. Phys. B 57, 319 (1983).
61. S. P. Kumar, V. A. Padma, and N. R. Rao, Ind. J. Pure Appl. Phys. 7, 373 (1969).
62. N. R. Rao and S. Sakku, Indian J. Pure Appl. Phys. 6, 4 (1968).
63. T. J. Lee and J. E. Rice, J. Phys. Chem. 96, 650 (1992).
64. B. J. Van der Veken, G. H. Pieters, M. A. Herman, and J. R. Durig, J. Mol. Struct. 80, 467 (1982).
65. M. T. Nguyen and A. F. Hegarty, J. Chem. Soc., Perkin Trans. 2, 2043 (1984).
66. N. J. S. Peters and J. F. Liebman, J. Fluorine Chem. 48, 379 (1990).
67. B. J. Smith and C. J. Marsden, J. Comput. Chem. 12, 565 (1991).
68. F. Biaume, J. Photochem. 2, 139 (1973).
69. A. M. Grana, T. J. Lee, and M. Head-Gordon, J. Phys. Chem. 99, 3493 (1995).
70. M. Bodenstein and M. Katayama, Z. Elektrochem. 15, 244 (1909).
71. M. Bodenstein and M. Katayama, Z. Phys. Chem. 69, 29 (1909).
72. G. P. Luchinskii, Zh. Fiz. Khim. 30, 1207 (1956).
73. A. V. Suvorov, R. B. Dobrotin, and S. M. Gadzhiev, Zh. Neorg. Khim, 10, 1307 (1965).
74. S. M. Gadzhiev, Ph.D. thesis, Leningrad State University, Leningrad, 1966.
75. L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances, 4th ed. (Hemisphere, New York, 1989), Vol. 1, Part 1.
76. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, JANAF Thermochemical Tables, 3rd ed. [J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985)].
77. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, GAUSSIAN 98 (Gaussian, Inc., Pittsburgh PA, 1998), Revision A.11.
78. Computational Chemistry Comparison and Benchmark DataBase: http://srdata.nist.gov/cccbdb
79. P. A. Giguere and R. Savoie, J. Am. Chem. Soc. 85, 287 (1963).
80. S. M. Chackalackal and F. E. Stafford, J. Am. Chem. Soc. 88, 723 (1966).
81. K. Stopperka and F. Kilz, Z. Anorg. Allg. Chem. 370, 49 (1969).
82. A. Büchler, J. L. Stauffer, and W. Klemperer, J. Chem. Phys. 46, 605 (1967).
83. P. M. Holland and A. W. Castleman, Jr., Chem. Phys. Lett. 56, 511 (1978).
84. R. L. Kuczkowski, R. D. Suenram, and J. Frank, J. Am. Chem. Soc. 103, 2561 (1981).
85. L. L. Lohr, J. Mol. Struct.: THEOCHEM 4, 221 (1982).
86. P. Kaliannan, S. Vishveshwara, and V. S. R. Rao, J. Mol. Struct.: THEOCHEM 9, 7 (1983).
87. T. S. Chen and P. L. M. Plummer, J. Phys. Chem. 89, 3689 (1985).
88. C. G. Lindsay and G. V. Gibs, Phys. Chem. Minerals 15, 260 (1988).
89. A. Givan, L. A. Larsen, A. Loewenschuss, and C. J. Nielsen, J. Chem. Soc., Faraday Trans. 94, 827 (1998).
90. K. Stopperka, Z. Anorg. Allg. Chem. 344, 263 (1966).
91. S. Ikawaand M. Kimura, Bull. Chem. Soc. Jpn. 49, 2051 (1976).
92. A. Goypiron, J. De Villepin, and A. Novak, Chim. Phys.-Chim. Biol. 75, 889 (1978).
93. A. Goypiron, J. De Villepin, and A. Novak, Spectrochim. Acta A 31, 805 (1975).
94. S. Moham and K. Manoharan, Acta Sienc. Indica, Phys. 12, 141 (1986).
95. P. A. Giguere, B. G. Morrissette, A. W. Olmos, and O. Knop, Can. J. Chem. 33, 804 (1955).
96. P. A. Giguere and I. D. Liu, J. Am. Chem. Soc. 77, 6477 (1957).
97. L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances, 4th ed. (Hemisphere, New York, 1989), Vol. 1, Part 1.
98. O. Maass and P. G. Hiebert, J. Am. Chem. Soc. 46, 2693 (1924).
99. A. C. Egerton, W. Emite, and G. J. Minkoff, Discuss. Faraday Soc. 272 (1951).
100. G. Scatchard and G. M. Kavanagh, J. Am. Chem. Soc. 74, 3715 (1952).
101. P. A. Giguere, J. Chem. Phys. 30, 322 (1959).
102. L. P. Lindeman and J. C. Guffy, J. Chem. Phys. 30, 322 (1959).
103. S. N. Foner and R. L. Hudson, J. Chem. Phys. 36, 2676 (1962).
104. C. W. Bauschlicher, Jr. and H. Partridge, J. Chem. Phys. 103, 1788 (1995).
105. E. Hirota, J. Chem. Phys. 28, 839 (1958).
106. R. L. Redington, W. B. Olson, and P. C. Cross, J. Chem. Phys. 36, 1311 (1962).
107. R. H. Hunt, R. A. Leacock, C. W. Peters, and K. T. Hecht, J. Chem. Phys. 42, 1931 (1965).
108. W. C. Oelfke and W. Gordy, J. Chem. Phys. 51, 5336 (1969).
109. W. C. Bowman, F. C. De Lucia, and P. Helminger, J. Mol. Spectrosc. 87, 571 (1981).
110. P. Helminger, W. C. Bowman, and F. C. De Lucia, J. Mol. Spectrosc. 85, 120 (1981).
111. J. Hillman, J. Mol. Spectrosc. 95, 236 (1982).
112. L. B. Harding, J. Phys. Chem. 93, 8004 (1989).
113. A. Willetts, J. F. Gaw, N. C. Handy, and S. Carter, J. Mol. Spectrosc. 135, 370 (1989).
114. J. Koput, S. Carter, and N. C. Handy, J. Phys. Chem. A 102, 6325 (1998).
115. P. A. Giguere and T. K. Srinivasan, J. Mol. Spectrosc. 66, 168 (1977).
116. G. A. Khachkuruzov and I. N. Przheval'skii, Opt. Spectrosc. 36, 299 (1974).
117. G. A. Khachkuruzov and I. N. Przheval'skii, Opt. Spectrosc. 35, 374 (1973).
118. G. A. Khachkuruzov and I. N. Przheval'skii, Opt. Spectrosc. 41, 551 (1976).
119. C. R. Bailey and R. R. Gordon, Trans. Faraday Soc. 34, 1133 (1938).
120. L. R. Zumwalt and P. A. Giguere, J. Chem. Phys. 9, 458 (1941).
121. P. A. Giguere, J. Chem. Phys. 18, 88 (1950).
122. P. A. Giguere and O. Bain, J. Am. Chem. Soc. 56, 340 (1952).
123. O. Bain and P. A. Giguere, Can. J. Chem. 33, 527 (1955).
124. D. Chin and P. A. Giguere, J. Chem. Phys. 34, 690 (1961).
125. P. A. Giguere and T. K. K. Srinivasan, J. Raman Spectrosc. 2, 125 (1974).
126. J.-M. Flaud, C. Camy-Peyret, J. W. C. Jons, and B. Carli, J. Chem. Phys. 91, 1504 (1989).
127. J. D. Lewis, T. B. Malloy, T. H. Chao, and J. Laane, J. Mol. Struct. 12, 427 (1972).
128. H. W. Wooley, J. Res. Natl. Bur. Stand. 56, 105 (1956).
129. V. S. Yungman, Zh. Fiz. Khim. 35, 319 (1961).
130. R. S. McDowell, J. Chem. Phys. 39, 526 (1963).
131. K. F. Stripp and J. G. Kirkwood, J. Chem. Phys. 19, 1131 (1951).
132. R. S. Prasad and C. P. Roy, Indian J. Phys. B 61, 330 (1987).
133. J. Chao, R. C. Wilhoit, and B. J. Zwolinski, J. Chem. Thermodyn. 3, 497 (1971).
134. P. A. Giguere, I. D. Liu, J. S. Dugdale, and J. A. Morrison, Can. J. Chem. 32, 117 (1954).
135. W. T. Foley and P. A. Giguere, Can. J. Chem. 29, 895 (1951).
136. P. A. Giguere, J. Chem. Thermodyn. 6, 1013 (1974).
137. 52COH/ING Cohn, H., Ingold, C. K., Poole, H. G., "Infrared spectrum of nitric acid and deuteronitric acid vapor. Completion of identification of the fundamental frequencies. Entropy of nitric acid. Barrier resisting rotation of the hydroxyl group," J. Chem. Soc. 4272-4282 (1952).
138. 3," J. Chem. Phys. 23, 1562-1563 (1955).
139. 56COH/ING Cohn, H., Ingold, C. K., Poole, H. G., "Rotation-resisting energy barrier in the nitric acid molecule," J. Chem. Phys. 24, 162 (1956).
140. 68PAL/CAS Palm, A., Castelli, A., Alexander, C., "Potential constants of nitric acid," Spectrochim. Acta A 24, 1658-1661 (1968).
141. 71HAR/BUR Harries, J. E., Burroughs, W. J., Duxbury, G., "Pure rotation spectrum of nitric acid vapor," Nature (London), Phys. Sci. 232, 171-173 (1971).
142. 73HAR Harris, L. E., "Lower electronic states of nitric acid and esters," Nature (London), Phys. Sci. 243, 103-104 (1973).
143. 74FLE Fleming, J. W., "The far infrared rotational spectrum of nitric acid vapor," Chem.Phys. Lett. 25, 553-557 (1974).
144. 75GUI/BER Guillory, W. A., Bernstein, M. L., "Infrared spectrum of matrix-isolated nitric acid," J. Chem. Phys. 62, 1058-1060 (1975).
145. 9," J. Phys. (Paris) 39, 517-520 (1978).
146. -1," Spectrochim. Acta A 34, 1027-1031 (1978).
147. 79BAI/BRO Bair, C. H., Brockman, P., "High resolution spectral measurement of the nitric acid 5.9 μm band using a tunable diode laser," Appl. Opt. 18, 4152-4162 (1979).
148. -1," J. Mol. Spectrosc. 82, 427-434 (1980).
149. 82SLA Slanina, Z., "Multimolecular clusters and their isomerism. XIII. Reduced moment of inertia for internal rotation and quantum-chemical description of thermodynamics ofisomeric molecular complexes: study of hydrogen fluoride-chlorine fluoride systems," Collect. Czech. Chem. Commun. 47, 3206-3220 (1982).
150. 84MUR/MUR Murcray, D. G., Murcray, F. J., Coldman, A., Bonomo, F. S., Batherwick, R. D., "High resolution IR laboratory spectra," Appl. Opt. 23, 3502 (1984).
151. -1," J. Quant. Spectrosc. Radiat. Transfer 38, 5-8 (1987).
152. 7) in nitric acid," J. Mol. Spectrosc. 128, 62-67 (1988).
153. 6) in nitric acid," J. Mol. Spectrosc. 128, 306-308 (1988).
154. 88CRO/BOO Crownover, R. L., Booker, R. A., De Licia, F. C., Helminger, P., "The rotational spectrum of nitric acid: the first five vibrational states," J. Quant. Spectrosc. Radiat. Transfer 40, 39-46 (1988).
155. 9 infrared band of nitric acid," J. Mol. Spectrosc. 131, 195-200 (1988).
156. 3 band of trans-nitrous acid," J. Mol. Spectrosc. 127, 104-111 (1988).
157. 89MAY/WEB May, R. D., Webster, C. R., "Measurements of line positions, intensities, and collisional air-broadening coefficients in the nitric acid 7.5 μm band using acomputer-controlled tunable diode laser spectrometer," J. Mol. Spectrosc. 138, 383-397 (1989).
158. 9, state of nitric acid," J. Mol. Spectrosc. 139, 241-243 (1990).
159. 90WAZ/KEL Van Wazer, J. R., Kello, V., Hess, Jr., B. A., Ewig, C. S., "Accuracy in ab initio reaction-energy computations. 1. Compounds of first-row elements," J. Phys. Chem. 94, 5694-5710 (1990).
160. 92GOL/RIN Goldman, A., Rinsland, C. P., "Nitric acid line parameters: new results and comparisions of simulations with high-resolution laboratory and atmospheric spectra," J. Quant. Spectrosc. Radiat. Transfer 48, 653-666 (1992).
161. 9 of nitric acid," J. Mol. Spectrosc. 152, 69-79 (1992).
162. z) molecules," J. Phys. Chem. Ref. Data 21, 831-881 (1992).
163. 93COL/GRE Colussi, A. J., Grela, M. A., "Kinetics and thermochemistry of chlorine- and nitrogen-containing oxides and peroxides," J. Phys. Chem. 97, 3775-3779 (1993).
164. 93PER/FLA Perrin, A., Flaud, J.-M., Camy-Peyret, C., Jaouen, V., Farrenq, R., Guelachvili, G., Kou, Q., Le Roy, F., Morillon-Chapey, M., "Line intensities in the 11- and 7.6-μm bands of nitric acid," J. Mol. Spectrosc. 160, 524-539 (1993).
165. 3," J. Mol. Spectrosc. 167, 365-374 (1994).
166. 94JAC Jacox, M. E., "Vibrational and electronic energy levels of polyatomic transient molecules," J. Phys. Chem. Ref. Data, Monograph No. 3, (1994).
167. 96GRE/COL Grela, M. A., Colussi, A. J., "Quantitative structure-stability relationships for oxides and peroxides of potential atmospheric significance," J. Phys. Chem. 100, 10150-10158 (1996).
168. 9 band of nitric acid," J. Mol. Spectrosc. 177, 9-18 (1996).
169. 3," Spectrochim. Acta A 52, 1315-1317 (1996).
170. 3," J. Mol. Spectrosc. 183, 407-413 (1996).
171. 99LUC/PET Lucas, H., Petitet, J.-P., "High pressure Raman spectroscopy of nitric acid," J. Phys. Chem. A 103, 8952-8958, (1999).
172. 7 = 1 darkstate," J. Mol. Spectrosc. 194, 113-123 (1999).
173. 4 over concentrated aqueous solutions of acid at high temperatures," J. Chem. Soc. 123, 3256-3270(1923).
174. 46ABE Abel, E., "The vapor phase above the system sulfuric acid-water," J. Phys. Chem. 50, 260-283 (1946).
175. 48ABE Abel, E., "Basis for the calculation of the sulfuric acid vapor pressure above the sulfuric acid-water system," J. Phys. Chem. 52, 908-914 (1948).
176. 3 system at different compositions of the liquid phase," Zh. Fiz. Khim. 33, 1275-1279 (1959).
177. 4 gas," Trans. Faraday Soc. 57, 1286-1296 (1961).
178. 62GIL/ROB Gillespie, R. J., Robinson, E. A., "The Raman spectra of sulfuric, deuterosulfuric, fluorosulfuric, and methane sulfonic acids and their anions," Can. J. Chem. 40, 644-657 (1962).
179. 64WAL Walrafen, C. E., "Raman spectral study of oleums," J. Chem. Phys. 40, 2326-2341 (1964).
180. 66RAJ/RAM Rajeswara, R. N., Ramanaiah, K. V., "Effect of temperature on the Raman spectrum of sulfuric acid," Indian J. Pure Appl. Phys. 4, 385-388 (1966).
181. 71JAS/PAR Jaseja, T. S., Parkash, V. Dheer, M. K., Sethi, S., "Stimulated Raman emissions from sulfuric acid," J. Chem. Phys. 54, 1419-1421 (1971).
182. 72STA/CAL Stancu, A., Calistru, C., "On study of condensation process of sulfuric acid," Bull. Inst. Politech. Iasi, Sec. 2 18, 77-84 (1972).
183. 2 YZ types," Curr. Sci. 42, 164-165 (1973).
184. -1," J. Opt. Soc. Am. 67, 624-627 (1977).
185. 78JAN/HAY Janoschek, R., Hayd, A., Weidemann, E. G., Leuchs, M., Zundel, G., "Calculated and observed isotope effects with easily polarizable hydrogen and deuterium bonds," J. Chem. Soc., Faraday Trans. 2 74, 1238-1245 (1978).
186. 80AYE/GIL Ayers, G. P., Gillett, R. W., Gras, J. L., "On the vapor pressure of sulfuric acid," Geophys. Res. Lett. 7, 433-436 (1980).
187. 81BAI/TAY Baird, N. C., Taylor, K. F., "Ab initio MO calculations for the oxides, oxyacids, and oxyanions of sulfur(IV) and sulfur(VI)," J. Comput. Chem. 2, 225-230 (1981).
188. 81KAL/TRO Kalugin, Yu. G., Trostin, V. N., Krestov, G. A., "X-ray diffraction study of sulfuric acid," Izv. Vyssh. Uchebn. Zaved., Khim., Khim. Teknol. 24, 428-432 (1981).
189. 92BOC/GAM Bockris, J. O., Gamboa-Aldeco, M., Szklarczyk, M., "Ionic adsorption at the solid-solution interphase using three in situ molecules," J. Electroanal. Chem. 339, 355-360 (1992).
190. 96KEM/WER Kemnitz, E., Werner, C., Trojanov, S., "Reinvestigation of crystalline sulfuric acid and oxonium, hydrogen sulfate," Acta Crystallogr. C 52, 2665-2668 (1996).
191. 4 species trapped in low temperature solid CO and in CO containing matrixes," J. Chem. Soc., Faraday Trans. 94, 2277-2286 (1998).
192. 3 in the gas phase and in aqueous solution," J. Phys. Chem. A 102, 2893-2898 (1998).
193. 2 and its implications for the formation of new atmospheric particles," J. Mol. Struct.: THEOCHEM 497, 19-37 (2000).
194. 29MAT/MAA Matheson, G. L., Maass, O., "The properties of pure hydrogen peroxide. VI," J., Am. Chem. Soc. 51, 674-687 (1929).
195. 31VEN Venkateswaran, S., "Raman spectrum of hydrogen peroxide," Nature (London) 127, 406 (1931).
196. 32LIN/MAA Linton, E. P., Maass, O., "The electric moment of hydrogen peroxide," Can. J. Res. 7, 81-85 (1932).
197. 33THE Theilacker, W., "The dipole moment of hydrogen peroxide," Z. Phys. Chem. (Leipzig). B 20, 142-144 (1933).
198. 34PEN/SUT Penney, W. G., Sutherland, G. B. B. M., "The theory of the structure of hydrogen peroxide and hydrazine," J. Chem. Phys. 2, 492-498 (1934).
199. 34PEN/SUT2 Penney, W. G., Sutherland, G. B. B. M., "Structure of hydrogen peroxide and hydrazine with particular reference to electric moments and free rotation," Trans. Faraday Soc. 30, 898-902 (1934).
200. 35SIM/FEH Simon, A., Feher, F., "Raman effect and the constitution of hydrogen peroxide,"Z. Electrochem. 41, 290-293 (1935).
201. 36NAT/RIG Natta, G., Rigamonti, R., "Crystal structure and molecular symmetry of hydrogen peroxide," Gazz. Chim. Ital. 66, 762-772 (1936).
202. 41ZEI Zeise, H. Z., "Spectrum physics and thermodynamics. The calculation of free energy, entropy, specific heat and equilibrium from spectroscopic data and validity of thethird law," Z. Electrochem. 47, 380-411 (1941).
203. 2 and hydrazine," J. Am. Chem. Soc. 65, 2025-2029 (1943).
204. 46GLO/MAT Glockler, G., Matlack, G., "O-O bond energy in hydrogen peroxide," J. Chem. Phys. 14, 504-505 (1946).
205. 46MED Medard, L., "The explosive character of hydrogen peroxide," C. R. Acad. Sci. 222, 1491-1493 (1946).
206. 2," J. Chem. Soc. 331-339 (1948).
207. 2 radical," Trans. Faraday Soc. 45, 224-230 (1949).
208. 50EDS Edse, R., "The absorption spectrum and the dissociation of hydrogen peroxide," J. Chem. Phys. 18, 244-245 (1950).
209. 50GIG Giguere, P. A., "On the O-O bond energy in hydrogen peroxide," Can. J. Res. B 28, 485-491 (1950).
210. 50GIG3 Giguere, P. A., "The O-O bond energy in hydrogen peroxide," Can. J. Res. B 28, 17-20 (1950).
211. 50SIM/MOR Simon, A., Morchand, M., "Raman spectrum of alkaline hydrogen peroxide solution and dissociation energy of the O-O bond," Z. Anorg. Allgem. Chem. 262, 192-211 (1950).
212. 50TAY Taylor, R. C., "The infrared spectra of hydrogen and deuterium peroxides in condensed phases," J. Chem. Phys. 18, 898-899 (1950).
213. 51ABR/COL Abrahams, S. C., Collin, R. L., Lipscomb, W. N., "The crystal structure of hydrogen peroxide," Acta Crystallogr. 4, 15-20 (1951).
214. 51FOL/GIG Foley, W. T., Giguere,. P. A., "Phase equilibrium in the system hydrogen peroxide-water," Can. J. Chem. 29, 123-131 (1951).
215. 51PHI/GIG Phibbs, M. K., Giguere, P. A., "Hydrogen peroxide and its analogues. III. Absorption spectrum of hydrogen and deuterium peroxides in near ultraviolet," Can. J. Chem. 29, 490-493 (1951).
216. 52MAS/BIA Massey, J. T., Bianco, D. R., "Microwave absorption spectrum of hydrogen peroxide," Phys. Rev. 85, 717-718 (1952).
217. 52ROB Robertson, A. J. B., "Ionization and dissociation of hydrogen peroxide induced by electron impact," Trans. Faraday. Soc. 48, 228-234 (1952).
218. 54GIG Giguere, P. A., "The properties and structure of hydrogen and deuterium peroxides," Bull. Soc. Chim. France (6), 720-723 (1954).
219. 54MAS/BIA Massey, J. T., Bianco, D. R., "The microwave spectrum of hydrogen peroxide," J. Chem. Phys. 22, 442-448 (1954).
220. 55GIG/LIU Giguere, P. A., Liu, I. D., "Thermodynamic functions of hydrogen peroxide taking into account internal rotation," J. Am. Chem. Soc. 77, 6477-6479 (1955).
221. 2 molecule," Monatsch. Chem. 86, 528-534 (1955).
222. 56TAY/CRO Taylor, R. C., Cross, P. C., "Raman spectra of hydrogen peroxide in condensed phases. I. The spectra of the pure liquid and its aqueous solutions," J. Chem. Phys. 24, 41-44 (1956)
223. 57LIN/GUF Lindeman, L. P., Guffy, J. C., "Determination of the O-O bond energy in hydrogen peroxide by electron impact," J. Chem. Phys. 29, 247-248 (1957).
224. 57SIM/HUR Simkin, D. J., Hurd, C. O., "Vapor pressure and heat content of saturated liquid and vapor hydrogen peroxide," Jet Propuls. 27, 419-420 (1957).
225. 58SIM/HUR Simkin, D. J., Hurd, C. D., "Enthalpy and vapor pressure of hydrogen peroxide," Chem. Eng. 65, 155-156 (1958).
226. 61HUN/PET Hunt, R. H., Peters, C. W., "Far infrared spectrum of hydrogen peroxide," Spectrochim. Acta 17, 1123-1126 (1961).
227. 61MIL/HOR Miller, R. L., Hornig, D. F., "Infrared spectrum and force field of crystalline hydrogen peroxide," J. Chem. Phys. 34, 265-272 (1961).
228. 2 molecule by the L.C.A.O.-M.O.-S.C.F. method," Can. J. Phys. 40, 765-774 (1962).
229. 2 free radical," J. Chem. Phys. 36, 2681-2688 (1962).
230. 62RED/OLS Redington, R. L., Olson, W. B., Cross, P. C., "Hydrogen peroxide. Infrared spectrum and the internal rotation problem," J. Chem. Phys. 36, 1311-1326 (1962).
231. 2(II)," J. Chem. Phys. 38, 2273-2276 (1963).
232. 63HUN/LEA Hunt, R. H., Leacock, R. A., "Internal rotation in hydrogen peroxide," Bull. Am. Phys. Soc. 8, 327-330 (1963).
233. 65BUS/LEV Busing, W. R., Levy, H. A., "Crystal and molecular structure of hydrogen peroxide: A neutron-diffraction study," J. Chem. Phys. 42, 3054-3059 (1965).
234. 65LOW/PAR Lowe, J. P., Parr, R. G., "Internal rotation in hydrogen peroxide and methyl alcohol-simple electrostatic model," J. Chem. Phys. 43, 2565-2566 (1965).
235. 2," Z. Naturforsch. A 21, 1628-1632 (1966).
236. 2 in the solid states," Spectrochim. Acta 22, 1131-1137 (1966).
237. 66HUN/LEA Hunt, R. H., Leacock, R. A., "Far-infrared spectrum and hindering potential of deuterium peroxide," J. Chem. Phys. 45, 3141-3147 (1966).
238. 66KAL/SHA Kaldor, U., Shavitt, I., "LCAO-SCF computations for hydrogen peroxide," J. Chem. Phys. 44, 1823-1829 (1966).
239. 66ZUE/SPA Zuelicke, L., Spangenberg, H. J., "Calculation of the internal rotation hindrance potential of hydrogen peroxide," Theor. China. Acta 5, 139-147 (1966).
240. 67FIN/ALL Fink, W. H., Allen, L. C., "Origin of rotational barriers. I," J. Chem. Phys. 46, 2261-2275 (1967).
241. 67FIN/ALL2 Fink, W. H., Allen, L. C., "Origin of rotational barriers. II," J. Chem. Phys. 46, 2276-2284 (1967).
242. 67MEL/PAR Melrose, M. P., Parr, R. G., "Some integral Hellmann-Feinman calculations on hydrogen peroxide and ammonia," Theor. Chim. Acta 8, 150-156 (1967).
243. 67MOR/STO Morozov, V. P., Storchai, N. T., "Comparative study of force constants of hydrogen peroxide and hydrogen disulfide," Zh. Fiz. Khim. 41, 86-92 (1967).
244. 2," J. Chem. Phys. 46, 3948-3950 (1967).
245. 2OH," J. Chem. Phys. 46, 3941-3947 (1967).
246. 67PUT/GOD Putkova, V. K., Godnev, I. N., "Thermodynamic functions calculation for similar molecules," Zh. Fiz. Khim. 41, 2689-2692 (1967).
247. 67ROT/BLI Rothstein, S. M., Blinder, S. M., "The integral Hellman-Feynman theorem applied to hydrogen peroxide," Theor. Chim. Acta 8, 427-430 (1967).
248. 67SPA/ZUE Spangenberg, H. J., Zuelicke, L., "Impediment potential, torsional vibrations, and thermodynamic functions of hydrogen peroxide," Z. Phys. Chem. (BRD) 52, 336-342 (1967).
249. 2-," Chem. Commun. (6), 278-279 (1969).
250. 69VEI Veillard, A., "Distortional effects on the internal rotation in hydrogen peroxide,"Chem. Phys. Lett. 4, 51-52 (1969).
251. 70EWI/HAR Ewig, C. S., Harris, D. O., "Determination of barriers to internal rotation," J. Chem. Phys. 52, 6268-6271 (1970).
252. 2," Trans. Faraday Soc. 66, 2665-2670 (1970).
253. 70VEI Veillard, A., "Relaxation during internal rotation ethane and hydrogen peroxide," Theor. Chim. Acta 18, 21-33 (1970).
254. 71DAV/ALL Davidson, R. B., Allen, L. C., "Rotational barriers in hydrogen peroxide," J. Chem. Phys. 55, 519-527 (1971).
255. 71DUN/WIN Dunning, Jr., T. H., Winter, N. W., "Hartree-Fock calculation of barrier to internal rotation in hydrogen peroxide," Chem. Phys. Lett. 11, 194-195 (1971).
256. 2," J. Chem. Phys. 54, 2212-2223 (1971).
257. 72GUI/LAM Guidotti, C., Lamanna, U., Maestro, M., Moccia, R., "Barriers to the internal rotation and observables of the ground state for hydrogen peroxide," Theor. Chim. Acta 27, 55-62 (1972).
258. 72HOP/YAT Hopkinson, A. C., Yates, K., Csizmadia, I. G., "Theoretical study of the heats of formation of some small molecules using nonempirical wave functions," Theor. Chim. Acta 23, 369-377 (1972).
259. 2," Opt. Spectrosc. 33, 237-242 (1972).
260. 2," Opt. Spectrosc. 33, 786-787 (1972).
261. 4 series," Zh. Fiz. Khim. 46, 749 (1972).
262. 72RAN/JOH Ranck, J. P., Johansen, H., "Polarization functions and geometry optimization in ab initio calculations of the rotational barriers in hydrogen peroxide," Theor. Chim. Acta 24, 334-345 (1972).
263. 73HUR Hurley, A. C., "Thermochemistry in the Hartree-Fock approximation," Adv. Quantum Chem. 7, 315-334 (1973).
264. 1," Spectrochim. Acta A 30, 777-796 (1974).
265. 74DAV Davies, D. W., "Photoelectron spectra of hydrogen peroxide and hydrogen disulphide: ab initio calculations," Chem. Phys. Lett. 28, 520-522 (1974).
266. 74EAR/HIN Barker, C. W., Hinze, J., "Semiempirical MC-SCF theory. I. Closed shell ground state molecules," J. Am. Chem. Soc. 96, 4084-4089 (1974).
267. 74KAZ/KAT Kazuteru, O., Katsumi, K., "Photoelectron spectroscopic study of hydrogen peroxide," Chem. Phys. Lett. 25, 47-50 (1974).
268. 74MUS/MAG Musso, G. F., Magnasco, V., "Localized orbitals and short-range molecular interactions. III. Rotational barriers in ethane and hydrogen peroxide," J. Chem. Phys. 60, 3754-3759 (1974).
269. 74PRZ/KHA Przheval'skii, I. N., Khachkuruzov, G. A., "Molecular constants of hydrogen peroxide. V. Force constants," Opt. Spectrosc. 36, 304-308 (1974).
270. 75DUN/WIN Dunning, T. H., Winter, N. W., "Theoretical determination of the barriers to internal rotation in hydrogen peroxide," J. Chem. Phys. 63, 1847-1855 (1975).
271. 2," Chem. Phys. Lett. 33, 479-482 (1975).
272. 76BOT/MEY Botschwina, P., Meyers, W., Semkov, A., "Force constants and equilibrium geometries in hydrogen peroxide and other small molecules containing a hydroxyl group," Chem. Phys. 15, 25-34 (1976).
273. 76IOR Iorish, V. S., "New method for calculating thermodynamic functions of molecules with internal rotation," Dokl. Akad. Nauk SSSR 229, 659-662 (1976).
274. 78CRE Cremer, D., "Theoretical determination of molecular structure and conformation. 1. The role of basis set and correlation effects in calculations on hydrogen peroxide," J. Chem. Phys. 69, 4440-4455 (1978).
275. 78KHA/PRZ Khachkuruzov, G. A., Przheval'skii, I. N., "Molecular constants of hydrogen peroxide. VII. Parameters of internal rotation potential function," Opt. Spectrosc. 44, 194-196 (1978).
276. e - structures of hydrogen peroxide," J. Mol. Spectrosc. 74, 480-482 (1979).
277. 79KHA/PRZ Khachkuruzov, G. A., Przhevalskii, I. N., "On structural parameters of hydrogen peroxide," Opt. Spectrosc. 46, 1034-1034 (1979).
278. 82BAI/GOD Bair, R. A., Goddard, III, W. A., "Ab initio studies of the structures of peroxides and peroxy radicals," J. Am. Chem. Soc. 104, 2719-2724 (1982).
279. 84BAL/CAR Baldecchi, M. G., Carli, B., Carlotti, M., Di Lonardo, G., Forni, F., Mencaraglia, F., Trombetti, A., "High resolution molecular spectroscopy in the submillimeter region," Int. J. Infrared Millimeter Waves 5, 381-401 (1984).
280. 2 with X=O, S, Se, Te," J. Chem. Phys. 82, 3322-3327 (1984).
281. 84EPI/LAR Epiotis, N. D., Larson, J. R., Eaton, H. H., ""Common denominators" by the MOVB method: the structures of water, hydrogen peroxide and their derivatives," Croat. Chem. Acta 57, 1031-1053 (1984).
282. 85DUE/CRI Duebal, H. R., Crim, F. F., "Vibrational overtone predissociation spectroscopy of hydrogen peroxide," J. Chem. Phys. 83, 3863-3872 (1985).
283. 85UZE/HYN Uzer, T., Hynes, J. T., Reinhardt, W. P., "Overtone-induced dissociation of hydrogen peroxide: a classical trajectory study," Chem. Phys. Lett. 117, 600-605 (1985).
284. 86BUT/TIC Butler, L. J., Ticich, T. M., Likar, M. D., Crim, F. F., "Vibrational overtone spectroscopy of bound and predissociative states of hydrogen peroxide cooled in asupersonic expansion," J. Chem. Phys. 85, 2331-2332 (1986).
285. 86CAR/WEI Carpenter, J. E., Weinhold, F., "Torsion-vibrational interaction in overtone excited states of hydrogen peroxide," J. Phys. Chem. 90, 6405-6408 (1986).
286. 6 fundamental band," J. Mol. Spectrosc. 117, 46-59 (1986).
287. 2," J. Mol. Spectrosc. 115, 438-441 (1986).
288. 2D," J. Chem. Phys. 85, 5791-5804 (1986).
289. 87HAL Halonen, L., "Overtone and combination stretching vibrational bands of hydrogen peroxide, ethene, and propadiene," J. Chem. Phys. 86, 3115-3126 (1987).
290. 2 molecule," Opt. Spectrosc. 63, 1161-1162 (1987).
291. 87REI Reinsch, E. A., "A theoretical investigation of the excited states of the hydrogen peroxide molecule," Chem. Phys. Lett. 141, 369-371 (1987).
292. 87SAN/LER Sana, M., Leroy, G., Peeters, D., Younang, E., "Heats of formation of some small molecules and radicals," J. Mol. Struct.: THEOCHEM 36, 325-330 (1987).
293. 88CAR/WEI Carpenter, J. E., Weinhold, F., "Torsion-vibration interactions in hydrogen peroxide. 1. Calculation of the trans barrier for overtone excitations up to v = 8," J. Phys. Chem. 92, 4295-4306 (1988).
294. 88CAR/WEI2 Carpenter, J. E., Weinhold, F., "Torsion-vibration interactions in hydrogen peroxide. 2. Natural bond orbital analysis," J. Phys. Chem. 92, 4306-4310 (1988).
295. 3," Tetrahedron 44, 7363-7371 (1988).
296. 88MAS/LEC Masset, F., Lechuga-Fassat, L., Flaud, J.-M., Camy-Peyret, C., Johns, J. W. C., Carli, B., Carlotti, M., Fusina, L., Trombetti, A., "The far infrared spectrum of hydrogen peroxide observed and calculated rotational levels of the torsional states: (n,τ)=(9,1),(9,3) and (1,1)," J. Phys. (Paris) 49, 1901-1910 (1988).
297. 88OLS/HUN Olson, W. B., Hunt, R. H., Young, B. W., Maki, A. G., Brault, W. B., "Rotational constants of the lowest torsional component (0G) of the ground state and lowest torsional component (1G) of the first excited torsional state of hydrogen peroxide," J. Mol. Spectrosc. 127, 12-34 (1988).
298. 88UZE/MAC Uzer, T., Macdonald, B. D., Guan, V., Thompson, D. L., "Theoretical studies of mode specificity in the dissociation of overtone-excited hydrogen peroxide," Chem. Phys. Lett. 152, 405-408 (1988).
299. 89DOU/REI Douketis, C., Reilly, J. P., "High resolution vibrational overtone spectroscopy of hydrogen peroxide in the δv = 4 region," J. Chem. Phys. 91, 5239-5250 (1989).
300. dbe) for H-OH, H-OOH, H-O., H-O-, HOO- and H-OO," J. Phys. Chem. 93, 7977-7978 (1989).
301. 2: The (n, τ) = (0, 1), (1, 1), (2, 1), (0,3), and (1,3) torsional subbands," J. Mol. Spectrosc. 142, 129-147 (1990).
302. 91HUT/LUT Hutter, J., Luthi, H. P., Ho, T.-K., "Ab initio CI calculation of the electronic states of HOOH: oscillator strengths and optical rotatory strengths," J. Mol. Struct.: THEOCHEM 234, 515-523 (1991).
303. 3," J. Mol. Spectrosc. 155, 84-104 (1992).
304. 93JOH/FRI Johnson, B. G., Frisch, M. J., "Analytic second derivatives of the gradient-corrected density functional energy. Effect of quadrature weight derivatives," Chem. Phys. Lett. 216, 133-140 (1993).
305. 2," J. Mol. Spectrosc. 159, 507-520 (1993).
306. 93THA/KOG Thakkar, A. J., Koga, T., Saito, M., Hoffmeyer, R. E., "Double and quadruple zeta contracted Gaussian basis sets for hydrogen through neon," Int. J. Quantum Chem., Quantum Chem. Symp. 27, 343-354 (1993).
307. 2-branch of HOOH at 1.05 THz," Z. Naturforsch. A 49, 525-529 (1994).
308. 94STR/SOK Strasburger, K., Sokalski, W. A., "Intramolecular electrostatic interaction studied by cummulative atomic multipole moment expansion with improved convergence," Chem. Phys. Lett. 221, 129-135 (1994).
309. 2 with inclusion of the vibrational structure," Chem. Phys. 182, 195-202 (1994).
310. 95COO/HUN Cook, W. B., Hunt, R. H., Shelton, W. N., Flaherty, F. A., "Torsion-rotational energy levels, hindering potential, and inertial parameters of the first excited vibrational state of the antisymmetric O-H stretch in hydrogen peroxide," J. Mol. Spectrosc. 171, 91-112 (1995).
311. 95FLA/PER Flaud, J.-M., Perrin, A., Camy-Peyret, C., "Fourier transform spectroscopy of asymmetric top molecules," Spectrochim. Acta A 51, 1217-1230 (1995).
312. 95KOP Koput, J., "An ab initio study on the equilibrium structure and torsional potential energy function of hydrogen peroxide," Chem. Phys. Lett. 236, 516-520 (1995).
313. 95NIK/PAV Nikitin, E. D., Pavlov, P. A., Popov, A. P., Nikitina, H. E., "Critical properties of hydrogen peroxide determined from direct measurements," J. Chem. Thermodyn. 27, 945-952 (1995).
314. 95PET/GOY Petkie, D. T., Goyette, T. M., Holton, J. J., De Lucia, F. C., Helminger, P., "Millimeter/submillimeter-wave spectrum of the first excited torsional state in HOOH," J. Mol. Spectrosc. 171, 145-159 (1995).
315. 2 on basis sets," J. Mol. Struct. 346, 35-40 (1995).
316. 2," J. Mol. Spectrosc. 177, 115-123 (1996).
317. 96GHO/RAH Ghosh, D. C., Raham, M., "A study of the origin of barrier to internal rotation of molecules," Chem. Environ. Res. 5, 73-88 (1996).
318. 2," J. Mol. Spectrosc. 176, 281-296 (1996).
319. 2," Adv. Ser. Phys. Chem. 9, 396-460 (1997).
320. 2 isolated in Ar, Kr, and Xe matrixes," J. Phys. Chem. A 101, 1166-1171 (1997).
321. 97SHU/PIT Shundalov, M. B., Pitsevich, G. A., "Calculation of torsional vibrations in the hydrogen peroxide molecule," Vestn. Beloruss. Gos. Univ., Ser. 1, No. 1, 6-10 (1997).
322. 98DOB/MOL Dobado, J. A., Molina, J. M., Olea, D. P., "Ab initio molecular study of hydrogen peroxide. Application of density functional methods," J. Mol. Struct.: THEOCHEM 433, 181-192 (1998).
323. 4 vibrational mode of hydrogen peroxide," J. Mol. Struct, 470, 313-319 (1998).
324. 98KOP/CAR Koput, J., Carter, S., Handy, N. C., "Potential energy surface and vibrational-rotational energy levels of hydrogen peroxide," J. Phys. Chem. A 102, 6325-6330 (1998).
325. 2," J. Electron. Specrosc. 97, 131-146 (1998).
326. 98MOS/PER Moscard, F., Perez-Jimenez, A. J., Cjuno, J. A., "Self-consistent field calculations using two-body density functionals for correlation energy component II. Small molecules," J. Comput. Chem. 19, 1899-1908 (1998).
327. 3 = 1 vibrational states," J. Mol. Spectrosc. 192, 25-31 (1998).
328. 2 molecule and correction of its torsional potential," Vestn. MGU, Ser.2, 39, 75-82 (1998).
329. 99BRI/ROT Bridgeman, A. J., Rothery, J., "Bonding in mixed halogen and hydrogen peroxides," J. Chem. Soc., Dalton Trans. 22,4077-4082 (1999).
330. 99BUR Burenin, A. V., "Qualitative treatment of nonrigid motions in the HOOH molecule," J. Struct. Chem. 40, 23-28 (1999).
331. 99GUT/LET Gutierrez-Oliva, S., Letelier, J., Toro-Labbe, A., "Energy, chemical potential and hardness profiles for the rotational isomerization of HOOH, HSOH and HSSH," Mol. Phys. 96, 61-70 (1999).
332. 99KUH/RIZ Kuhn, B., Rizzo, T. R., Luckhaus, D., Quack, M., Suhm, M. A., "A new six-dimensional analytical potential up to chemically significant energies for the electronic ground state of hydrogen peroxide," J. Chem. Phys. 111, 2565-2587(1999).
333. 99MUK/PRA Mukherjee, P. K., Senent, M. L., Smeyers, Y. G., "Half-projected Hartree-Fockcalculations for the spectroscopic parameters, frequencies, and intensities of thetorsional mode of the lowest lying singlet excited states of hydrogen peroxide," Int. J. Quantum Chem. 75, 631-636 (1999).
334. 00CHE/MA Chen, R., Ma, G., Guo, H., "Full-dimensional quantum calculation of the vibrational energy levels of hydrogen peroxide (HOOH)," Chem. Phys. Lett. 320, 567-574 (2000).
335. 00KUH/RIZ Kuhn, B., Rizzo, T. R., "State-to-state studies of intramolecular energy transfer in highly excited HOOH(D)," J. Chem. Phys. 112, 7461-7474 (2000).
336. 00SHU/PIT Shundalov, M. B., Pitsevich, G. A., "The torsion potential function of hydrogen peroxide and disulfan molecules," J. Appl. Spectrosc. 67, 612-616 (2000).
337. 01BAK/GAU Bak, K. L., Gauss, J., Jorgensen, P., Olsen, J., Helgaker, T., Staton, J. F., "The accurate determination of molecular equilibrium structures," J. Chem. Phys. 114, 6548-6556 (2001).
338. 01BEN/VET Benderskii, V. A., Vetoshkin, E. V., Irgibaeva, I. S., Trommsdorf, H., "Size-dimensional tunneling dynamics of internal rotation in hydrogen peroxide molecule and its isotopomers," Russ. Chem. Bull. 50, 366-375 (2001).
339. 01CHE/MA Chen, R., Ma, G., Guo, H., "Six-dimensional quantum calculations of highly excited vibrational energy levels of hydrogen peroxide and its deuterated isotopomers," J. Chem. Phys. 114, 4763-4774 (2001).
340. 01KOP/CAR Koput, J., Carter, S., Handy, N. C., "Ab initio prediction of the vibrational-rotational energy levels of hydrogen peroxide and its isotopomers," J. Chem. Phys. 115, 8345-8350 (2001).
341. 1) reaction," J. Chem. Phys. 115, 8828 (2001).
342. 2 calculated from density-functional theory," Chem. Phys. Lett. 354, 274-282 (2002).
343. 02LEE Lee, J. S., "Accurate structure and torsional barrier heights of hydrogen peroxide," Chem. Phys. Lett. 359, 440-445 (2002).
344. 02MAT/CHA Matsunaga, N., Chaban, G. M., Gerber, R. B., "Degenerate perturbation theorycorrections for the vibrational self-consistent field approximation: method and applications," J. Chem. Phys. 117, 3541 (2002).
345. 2CO," Spectrochim. Acta A 58, 809-824 (2002).
346. 02YU/MUC Yu, H.-G., Muckerman, J. T., "A general variational algorithm to calculate vibrational energy levels of tetraatomic molecules," J. Mol. Spectrosc. 214, 11 (2002).