Quantum chemical predictions of the properties of known and postulated neutral interstellar molecules

Astrophysical Journal, Supplement Series

Volumn 185, Issue 2, 2009, Pages 273-288

  Woon, David E ^a   Herbst, Eric ^b  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^b OHIO STATE UNIVERSITY   (United States)

Author keywords

Astrochemistry ISM; Molecules

Indexed keywords

EID: 72449208616     PISSN: 00670049     EISSN: None     Source Type: Journal    
DOI: 10.1088/0067-0049/185/2/273     Document Type: Article

References (160)

1. Alberts, I. L., Grev, R. S., & Schaefer, H. F., III. 1990, J.Chem.Phys., 93, 5046
2. Alexander, A. J., Kroto, H. W., & Walton, D. R. M. 1976, J. Mol. Spectrosc., 62, 175
3. Amano, T., Saito, S., Hirota, E., & Morino, Y. 1969, J. Mol. Spectrosc., 32, 97
4. Ball, J. R. & Thomson, C. 1978, Int. J. Quantum Chem., 14, 39
5. Beard, C. I. & Dailey, B. P. 1950, J.Chem.Phys., 18, 1437
6. Benson, R. C., Flygare, W. H., Oda, M., & Breslow, R. 1973, J. Am. Chem. Soc., 95, 2772
7. Bester, M., Yamada, K., Winnewisser, G., Joentgen, W., Altenbach, H.-J., & Vogel, E. 1984, A&A, 137, L20
8. Blackman, G. L., Brown, R. D., Godfrey, P. D., & Gunn, H. I. 1976, Nature, 261, 395
9. Blukis, U., Kasai, P. H., & Myers, R. J. 1963, J.Chem.Phys., 38, 2753
10. Botschwina, P. 1996, Chem. Phys. Lett., 259, 627
11. Botschwina, P. & Horn, M. 1997, J. Mol. Spectrosc., 185, 191
12. Botschwina, P., Horn, M., Markey, K., & Oswald, R. 1997, Mol. Phys., 92, 381
13. Botschwina, P., Horn, M., Seeger, S., & Flügge, J. 1992, Chem. Phys. Lett., 195, 427
14. Botschwina, P. et al. 1994, Molecules and Grains in Space (AIP Conf. Proc. 312), ed. I. Nenner (Melville, NY: AIP), 321
15. Bouchy, A., Demaison, J., Roussy, G., & Barriol, J. 1973, J. Mol. Struct., 18, 211
16. Brown, J. M., Chalkley, S. W., & Wayne, F. D. 1979, Mol. Phys., 38, 1521
17. Brown, J. M., Eastwood, F. W., Elmes, P. S., & Godfrey, P. D. 1983, J. Am. Chem. Soc., 105, 6496
18. Brown, R. D. & Godfrey, P. D. 1983, Aust. J. Chem., 37, 1951
19. Bruna, P. J. & Grein, F. 1992a, Chem. Phys., 165, 265
20. Bruna, P. J. & Grein, F. 1992b, J. Phys. Chem., 96, 6617
21. Bunker, P. R. & Langhoff, S. R. 1983, J. Mol. Spectrosc., 102, 204
22. Burrell, P. M., Bjarnov, E., & Schwendeman, R. H. 1980, J. Mol. Spectrosc., 82, 193
23. Cai, W. Q., Gough, T. E., Gu, X. J., Isenor, N. R., & Scoles, G. 1987, Phys.Rev.A, 36, 4722
24. Cai, Z.-L., Martin, J. M. L., François, J. P., & Gijbels, R. 1996, Chem. Phys. Lett., 252, 398
25. Castro, M. A. & Canuto, S. 1993, Phys.Rev.A, 48, 826
26. Cooper, D. L. 1990, ApJ, 354, 229
27. Cowles, D. C., Travers, M. J., Frueh, J. L., & Ellison, G. B. 1991, J.Chem.Phys., 94, 3517
28. Csszr, A. G. 1989, Chem. Phys. Lett., 162, 361
29. Curl, R. F., Jr. 1959, J.Chem.Phys., 30, 1529
30. DeLeon, R. L. & Muenter, J. S. 1985, J.Chem.Phys., 82, 1702
31. del Rio, E., Barrientos, C., & Largo, A. 1996, J. Phys. Chem., 100, 585
32. Demaison, J. 2002, Molecular Constants, Landolt-Börnstein Volume 24C, ed. H. Hüttner (Berlin: Springer), 15
33. Ding, Y., Li, Z., Tao, Y., Huang, X., & Sun, S. 2002, Theor. Chem. Acc., 107, 253
34. Dorosh, O. & Kisiel, Z. 2007, Acta Phys. Pol. A, 112, S-95
35. Dunning, T. H., Jr. 1989, J.Chem.Phys., 90, 1007
36. Dunning, T. H., Jr., Peterson, K. A., & Wilson, A. K. 2001, J.Chem.Phys., 114, 9244
37. Dykstra, C. E., Parsons, C. A., & Oates, C. L. 1979, J. Am. Chem. Soc., 101, 1962
38. Ebenstein, W. L. & Muenter, J. S. 1984, J.Chem.Phys., 80, 3989
39. El-Yazal, J., Martin, J. M. L., & François, J.-P. 1997, J. Phys. Chem. A, 101, 8319
40. Fabricant, B., Krieger, D., & Muenter, J. S. 1977, J.Chem.Phys., 67, 1576
41. Feng, R., Cooper, G., & Brion, C. E. 2000, Chem. Phys., 260, 291
42. Fuentealba, P. 1998, Phys.Rev.A, 58, 4232
43. Gadhi, J., Lahrouni, A., Legrand, J., & Demaison, J. 1995, J. Chim. Phys. (Paris), 92, 1984
44. Goorvitch, D. 1994, ApJS, 95, 535
45. Gordon, V. D., Nathan, E. S., Apponi, A. J., McCarthy, M. C., Thaddeus, P., & Botschwina, P. 2000, J.Chem.Phys., 113, 5311
46. Herbst, E. 2006, Springer Handbook of Atomic, Molecular, and Optical Physics, ed. G. W. F. Drake (New York: Springer), 561
47. Hinze, R., Zerbe-Foese, H., Doose, J., & Guarnieri, A. 1996, J. Mol. Spectrosc., 176, 133
48. Hirose, C. 1970, Bull. Chem. Soc. Japan, 43, 3695
49. Hocking, W. H., Gerry, M. C. L., & Winnewisser, G. 1975, Can. J. Phys., 53, 1869
50. Hodgeson, J. A., Sibert, E. E., & Curl, R. F., Jr. 1963, J. Phys. Chem., 67, 2833
51. Huber, K. P. & Herbzerg, G. 1979, Molecular Spectra and Molecular Structure, IV. Constants of Diatomic Molecules (New York: Van Nostrand Reinhold)
52. Hübner, H. 2002, Molecular Constants, Landolt-Börnstein Volume 24C, ed. H. Hüttner (Berlin: Springer), 7
53. Ikuta, S., Tsuboi, T., & Aoki, K. 2000, J. Mol. Struct. Theochem, 528, 297
54. Izuha, M., Yamamoto, S., & Saito, S. 1996, J.Chem.Phys., 105, 4923
55. Kakar, R. K. & Quade, C. R. 1980, J.Chem.Phys., 72, 4300
56. Kanata, H., Yamamoto, S., & Saito, S. 1988, J. Mol. Spectrosc., 131, 89
57. Kawashima, Y., Suenram, R. D., & Hirota, E. 1996, J. Mol. Spectrosc., 175, 99
58. Kendall, R. A., Dunning, T. H., Jr., & Harrison, R. J. 1992, J.Chem.Phys., 96, 6796
59. Kirchhoff, W. H., Johnson, D. R., & Lovas, F. J. 1973, J. Phys. Chem. Ref. Data, 2, 1
60. Klisch, E., Klein, H., Winnewisser, G., & Herbst, E. 1998, Z. Naturforsch. A, 53, 733
61. Knowles, P. J., Hampel, C., & Werner, H.-J. 1993, J.Chem.Phys., 99, 5219
62. Kojima, T., Yano, E., Nakagawa, K., & Tsunekawa, S. 1987, J. Mol. Spectrosc., 122, 408
63. Kolos, R. & Dobrowolski, J. C. 2003, Chem. Phys. Lett., 369, 75
64. Kroto, H. W., Nixon, J. F., & Ohno, K. 1981, J. Mol. Spectrosc., 90, 367
65. Krüger, M., Dreizler, H., Preugschat, D., & Lentz, D. 1991, Angew. Chem. Int. Ed., 30, 1644
66. Küpper, J., Merritt, J. M., & Miller, R. E. 2002, J.Chem.Phys., 117, 647
67. Kurland, R. J. & Wilson, E. B., Jr. 1957, J.Chem.Phys., 27, 585
68. Kuze, H., Kuga, T., & Shimizu, T. 1982, J. Mol. Spectrosc., 93, 248
69. Landsberg, B. M., Merer, A. J., & Oka, T. 1977, J. Mol. Spectrosc., 67, 459
70. Landsberg, B. M. & Suenram, R. D. 1983, J. Mol. Spectrosc., 98, 210
71. Largo-Cabrezio, A. 1988, Chem. Phys. Lett., 147, 95
72. Largo-Cabrezio, A. & Flores, J. R. 1988, Chem. Phys. Lett., 147, 90
73. Le Fèvre, R. J. W., Orr, B. J., & Ritchie, G. L. D. 1965, J. Chem. Soc., 1965, 2499
74. Lide, D. R., Jr. 1965, J.Chem.Phys., 42, 1013
75. Lide, D. R., Jr. & Mann, D. E. 1957a, J.Chem.Phys., 27, 868
76. Lide, D. R., Jr. & Mann, D. E. 1957b, J.Chem.Phys., 27, 874
77. Lovas, F. J., Coursey, J. S., Kotochigova, S. A., Chang, J., Olsen, K., & Dragoset, R. A. 2003a, Triatomic Spectral Database (Gaithersburg, MD: National Institute of Standards and Technology), http://physics.nist.gov/ Triatomic
78. Lovas, F. J., Suenram, R. D., Ogata, T., & Yamamoto, S. 1992, ApJ, 399, 325
79. Lovas, F. J., Tiemann, E., Coursey, J. S., Kotochigova, S. A., Chang, J., Olsen, K., & Dragoset, R. A. 2003b, Diatomic Spectral Database (Gaithersburg, MD: National Institute of Standards and Technology), http://physics.nist.gov/Diatomic
80. Ma, B. & Schaefer, H. F., III. 1994, J.Chem.Phys., 101, 2734
81. Maluendes, S. A. & McLean, A. D. 1992, Chem. Phys. Lett., 200, 511
82. Maergoiz, A. I., Nikitin, E. E., & Troe, J. 2009, Int. J. Mass Spectrom., 280, 42
83. Marstokk, K.-M. & Møllendal, H. 1973, J. Mol. Struct., 16, 259
84. McCarthy, M. C., Apponi, A. J., Gottlieb, C. A., & Thaddeus, P. 2000, ApJ, 538, 766
85. McCarthy, M. C., Gottlieb, C. A., Thaddeus, P., Horn, H., & Botschwina, P. 1995, J.Chem.Phys., 103, 7820
86. McNaughton, D., Romeril, N. G., Lappert, M. F., & Kroto, H. W. 1988, J. Mol. Spectrosc., 132, 407
87. Meerts, W. L. & Dynamus, A. 1973, Chem. Phys. Lett., 23, 45
88. Meerts, W. L. & Dynamus, A. 1975, Can. J. Phys., 53, 2123
89. Miller, T. M. 2008, CRC Handbook, 89th ed. (Boca Raton, FL: CRC Press), 10
90. Mladnović, M., Elhiyani, M., & Lewernz, M. 2009, J.Chem.Phys., 131, 034302
91. Moazzen-Ahmadi, N. & Zerbetto, F. 1995, J.Chem.Phys., 103, 6343
92. Müller, H. S. P., Schlöder, F., Stutski, J., & Winnewisser, G. 2005, J. Mol. Struct., 742, 215
93. Narashima Murty, A. N. & Curl, R. F., Jr. 1969, J. Mol. Spectrosc., 30, 102
94. Nelson, R. D., Jr., Lide, D. R., Jr., & Maryott, A. A. 1967, Selected Values of Electric Dipole Moments for Molecules in the Gas Phase (Washington, DC: NBS), NSRDS-NBS 10
95. Neumann, R. M. 1970, ApJ, 161, 779
96. No, K. T., Cho, K. H., Jhon, M. S., & Scheraga, H. A. 1993, J. Am. Chem. Soc., 115, 2005
97. Ogilvie, J. F. & Lee, Y.-P. 1989, Chem. Phys. Lett., 159, 239
98. Olney, T. N., Cann, N. M., Cooper, G., & Brion, C. E. 1997, Chem. Phys., 223, 59
99. Oswald, M. & Botschwina, P. 1995, J. Mol. Spectrosc., 169, 181
100. Ozeki, H., Hirao, T., Saito, S., & Yamamoto, S. 2004, ApJ, 617, 680
101. Parisel, O., Hanus, M., & Ellinger, Y. 1996, Chem. Phys., 212, 331
102. Pascoli, G. & Lavendy, H. 1998, Int. J. Mass. Spectrom., 181, 11
103. Patel, D., Margolese, D., & Dyke, T. R. 1979, J.Chem.Phys., 70, 2740
104. Pd., R. & Chandra, P. 2001, J.Chem.Phys., 114, 1589
105. Pauzat, F., Ellinger, Y., & McLean, A. D. 1991, ApJ, 369, L13
106. Perrin, A. et al. 1996, J. Mol. Spectrosc., 176, 287
107. Peterson, K. A., Mitrushchenkov, A., & Francisco, J. S. 2008, Chem. Phys., 346, 34
108. Petterson, L. G. M. & Langhoff, S. R. 1986, Chem. Phys. Lett., 125, 429
109. Phelps, D. H. & Dalby, F. W. 1966, Phys.Rev.Lett., 16, 3
110. Powell, F. X. & Lide, D. R., Jr. 1965, J.Chem.Phys., 42, 4201
111. Puzzarini, C. 2005, J.Chem.Phys., 123, 024313
112. Raymonda, J. & Klemperer, W. 1971, J.Chem.Phys., 55, 232
113. Raymonda, J. W., Muenter, J. S., & Klemperer, W. A. 1970, J.Chem.Phys., 52, 3458
114. Read, W. G., Cohen, E. A., & Pickett, H. M. 1986, J. Mol. Spectrosc., 115, 316
115. Ritchie, G. L. D. & Blanch, E. W. 2003, J. Phys. Chem. A, 107, 2093
116. Rodler, M., Brown, R. D., Godfrey, P. D., & Tack, L. M. 1984, Chem. Phys. Lett., 110, 447
117. Rohlfing, C. M. & Almlöf, J. 1988, Chem. Phys. Lett., 147, 258
118. Sachs, E. S., Hinze, J., & Sabelli, N. H. 1975, J.Chem.Phys., 62, 3367
119. Saito, S. & Amano, T. 1970, J. Mol. Spectrosc., 34, 383
120. Saito, S. & Matsumura, C. 1980, J. Mol. Spectrosc., 80, 34
121. Saito, S. & Takagi, K. 1973, J. Mol. Spectrosc., 47, 99
122. Sastry, K. V. L. N., VanderLinde, J., Donovan, D., Mukhopadhyay, I., & Gupta, P. K. 1994, J. Mol. Spectrosc., 168, 374
123. Scarl, E. A. & Dalby, F. W. 1974, Can. J. Phys., 52, 1429
124. Scharpen, L. H., Muenter, J. S., & Laurie, V. W. 1970, J.Chem.Phys., 53, 2513
125. Sears, T. J., Johnson, P. M., Jin, P., & Oatis, S. 1996, J.Chem.Phys., 104, 781
126. Serrano, A. & Canuto, S. 1998, J. Mol. Struct. Theochem, 432, 69
127. Shostak, S. L., Ebenstein, W. L., & Muenter, J. S. 1991, J.Chem.Phys., 94, 5875
128. Smith, T. C., Clouthier, D. J., & Steimle, T. C. 2001, J.Chem.Phys., 115, 817
129. Smyth, C. P., Lewis, G. L., Grossman, A. J., & Jennings, F. B., III. 1940, J. Am. Chem. Soc., 62, 1219
130. Sobolev, G. A., Scherbakov, A. M., & Akishin, P. A. 1962, Opt. Spectrosc., 12, 78
131. Stolze, M. & Sutter, D. H. 1985, Z. Naturforsch., 40a, 998
132. Su, T. & Chesnavich, W. J. 1982, J.Chem.Phys., 76, 5183
133. Suenram, R. D. & Lovas, F. J. 1994, ApJ, 1429, L89
134. Suenram, R. D., Lovas, F. J., & Matsumura, K. 1989, ApJ, 342, L103
135. Sun, H., Tan, N., He, H., Pan, X., Su, Z., & Wang, R. 2008, Theor. Chem. Acc., 119, 501
136. Szalanski, L. B., Gerry, M. C. L., Winnewisser, G., Yamada, K., & Winnewisser, M. 1978, Can. J. Phys., 56, 1297
137. Takagi, K. & Kojima, T. 1971, J. Phys. Soc. Japan, 30, 1145
138. Takashi, R., Tanaka, K., & Tanaka, T. 1989, J. Mol. Spectrosc., 138, 450
139. Tanaka, K., Ito, H., & Tanaka, T. 1987, J.Chem.Phys., 87, 1557
140. Tanaka, K., Tanaka, T., & Suzuki, I. 1985, J.Chem.Phys., 82, 2835
141. Tapia, O., Allavena, M., & Larzillière, M. 1978, Chem. Phys. Lett., 56, 25
142. Thomson, R. & Dalby, F. W. 1968, Can. J. Phys., 46, 2815
143. Thomson, C. & Wishart, B. J. 1973, Theor. Chim. Acta, 31, 347
144. Turner, P. H. & Cox, A. P. 1978, J. Chem. Soc. Faraday Trans. 2, 74, 533
145. Tyler, J. K. 1964, J.Chem.Phys., 40, 1170
146. Viswanathan, R. & Dyke, T. R. 1984, J. Mol. Spectrosc., 103, 231
147. Vogt, J. 2002, Molecular Constants, Landolt-Börnstein Volume 24C, ed. H. Hüttner (Berlin: Springer), 24
148. Wang, J.-H., Chang, H.-C., & Chen, Y.-T. 1996, Chem. Phys., 206, 43
149. Watts, J. D., Gauss, J., & Bartlett, R. J. 1993, J.Chem.Phys., 98, 8718
150. Werner, H.-J. et al. 2002, MOLPRO: A Package of ab initio Programs, version 2002.6 (Birmingham: Univ. Birmingham), http://www.molpro.net
151. Wharton, L., Gold, L. P., & Klemperer, W. 1960, J.Chem.Phys., 33, 1255
152. Winnewisser, G. & Cook, R. L. 1968, J. Mol. Spectrosc., 28, 266
153. Woodall, J., Agndez, M., Markwick-Kemper, A. J., & Millar, T. J. 2007, A&A, 446, 1197
154. Woon, D. E. 1995, Chem. Phys. Lett., 244, 45
155. Woon, D. E. & Dunning, T. H., Jr. 1993, J.Chem.Phys., 98, 1358
156. Wyse, F. C., Manson, E. L., & Gordy, W. 1972, J.Chem.Phys., 57, 1106
157. Yaron, D., Peterson, K., & Klemperer, W. 1988, J.Chem.Phys., 88, 4702
158. Yu, G., Ding, Y., Huang, X., & Sun, C. 2005, J. Phys. Chem. A, 109, 1594
159. Yurchenko, S. N., Bunker, P. R., Kraemer, W. P., & Jensen, P. 2004, Can. J. Chem., 82, 694
160. Zeiss, G. D. & Meath, W. J. 1977, Mol. Phys., 33, 1155