Collect. Czech. Chem. Commun. 2005, 70, 881-904
https://doi.org/10.1135/cccc20050881

Theoretical Fine Spectroscopy with SAC-CI Method: Outer- and Inner-Valence Ionization Spectra of CO and N2

Masahiro Eharaa, Mayumi Ishidaa and Hiroshi Nakatsujia,b,*

a Department of Synthetic Chemistry and Biological Chemistry, Graduate School of Engineering, Kyoto University, Katsura, Nishikyou-ku, Kyoto 615-8510, Japan
b Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano Nishihiraki-cho, Sakyo-ku, Kyoto 606-8103, Japan

References

1. Siegbahn K., Nordling C., Johannson G., Hedman J., Heden P. F., Hamrin K., Gelius U., Bergmark T., Werme L. O., Manne R., Baer Y.: ESCA Applied to Free Molecules. North- Holland, Amsterdam 1969.
2. Gelius U., Basilier E., Svensson S., Bergmark T., Siegbahn K.: J. Electron Spectrosc. Relat. Phenom. 1973, 2, 405. <https://doi.org/10.1016/0368-2048(73)80032-5>
3. Nilsson R., Nyholm R., Berndtsson A., Hedman J., Nordling C.: J. Electron Spectrosc. Relat. Phenom. 1976, 9, 337. <https://doi.org/10.1016/0368-2048(76)80053-9>
4. Svensson S., Carlsson-Göthe M., Karlsson L., Nilsson A., Mårtensson N., Gelius U.: Phys. Scr. 1991, 44, 184. <https://doi.org/10.1088/0031-8949/44/2/012>
5. Krummacher S., Schmit V., Wuilleumier F.: J. Phys. B: At., Mol. Opt. Phys. 1980, 13, 3993. <https://doi.org/10.1088/0022-3700/13/20/013>
6. Krummacher S., Schmit V., Wuilleumier F., Bizau J. M., Ederer D.: J. Phys. B: At., Mol. Opt. Phys. 1983, 16, 1733. <https://doi.org/10.1088/0022-3700/16/10/010>
7. Dey S., Dixon A. J., Lassey K. R., McCarthy I. E., Teubner P. J. O., Weigold E., Bagus P. S., Viinikka E. K.: Phys. Rev. A: At., Mol., Opt. Phys. 1977, 15, 102. <https://doi.org/10.1103/PhysRevA.15.102>
8. French C. L., Brion C. E., Bawagan A. O., Bagus P. S., Davidson E. R.: Chem. Phys. 1988, 121, 315. <https://doi.org/10.1016/0301-0104(88)87237-9>
9. Potts A. W., Williams T. A.: J. Electron Spectrosc. Relat. Phenom. 1974, 3, 3. <https://doi.org/10.1016/0368-2048(74)80070-8>
10. Åsbrink L., Fridh C., Lindholm E., Codling K.: Phys. Scr. 1974, 10, 183. <https://doi.org/10.1088/0031-8949/10/4/005>
11. Allison D. A., Gavell R. G.: J. Chem. Phys. 1978, 68, 593. <https://doi.org/10.1063/1.435780>
12. Liu Z. F., Bancroft G. M., Coatsworth L. L., Tan K. H.: Chem. Phys. Lett. 1993, 203, 337. <https://doi.org/10.1016/0009-2614(93)85578-C>
13. Baltzer P., Lundqvist M., Wannberg B., Karlsson L., Larsson M., Hayes M. A., West J. B., Siggel M. R. F., Parr A. C., Dehmer J. L.: J. Phys. B: At., Mol. Opt. Phys. 1994, 27, 4915. <https://doi.org/10.1088/0953-4075/27/20/011>
14. Baltzer P., Larsson M., Karlsson L., Wannberg B., Carlsson-Göthe M.: Phys. Rev. A: At., Mol., Opt. Phys. 1992, 46, 5545. <https://doi.org/10.1103/PhysRevA.46.5545>
15. Okuda M., Jonathan N.: J. Electron Spectrosc. Relat. Phenom. 1974, 3, 19. <https://doi.org/10.1016/0368-2048(74)80071-X>
16. Bagus P. S., Viinikka E. K.: Phys. Rev. A: At., Mol., Opt. Phys. 1977, 15, 1486. <https://doi.org/10.1103/PhysRevA.15.1486>
17. Kosugi N., Kuroda H., Iwata S.: Chem. Phys. 1979, 39, 337. <https://doi.org/10.1016/0301-0104(79)80154-8>
18. Honjou N., Sasajima T., Sasaki F.: Chem. Phys. 1981, 57, 475. <https://doi.org/10.1016/0301-0104(81)80226-1>
19. Ågren H., Arneberg R., Müller J., Manne R.: Chem. Phys. 1984, 83, 53. <https://doi.org/10.1016/0301-0104(84)85219-2>
20. Langhoff P. W., Langhoff S. R., Rescigno T. N., Schirmer J., Cederbaum L. S., Domcke W., von Niessen W.: Chem. Phys. 1981, 58, 71. <https://doi.org/10.1016/0301-0104(81)80047-X>
21. Schirmer J., Cederbaum L. S., Domcke W., von Niessen W.: Chem. Phys. 1977, 26, 149. <https://doi.org/10.1016/0301-0104(77)87101-2>
22. von Niessen W., Cederbaum L. S., Schirmer J., Diercksen G. H. F., Kraemer W. P.: J. Electron Spectrosc. Relat. Phenom. 1982, 28, 45. <https://doi.org/10.1016/0368-2048(82)80016-9>
23. Schirmer J., Walter O.: Chem. Phys. 1983, 78, 201. <https://doi.org/10.1016/0301-0104(83)85107-6>
24. Ehara M., Nakatsuji H.: Chem. Phys. Lett. 1998, 282, 347. <https://doi.org/10.1016/S0009-2614(97)01278-5>
25. Nichols J. A., Yeager D. L., Jörgensen P.: J. Chem. Phys. 1984, 80, 293. <https://doi.org/10.1063/1.446445>
26. Turner D. W., Baker C., Baker A. D., Brundle C. R.: Molecular Photoelectron Spectroscopy. Wiley, New York 1970.
27. Nakatsuji H., Hirao K.: J. Chem. Phys. 1978, 68, 2053. <https://doi.org/10.1063/1.436028>
28a. Nakatsuji H.: Chem. Phys. Lett. 1978, 59, 362. <https://doi.org/10.1016/0009-2614(78)89113-1>
28b. Nakatsuji H.: Chem. Phys. Lett. 1979, 67, 329. <https://doi.org/10.1016/0009-2614(79)85172-6>
28c. Nakatsuji H.: Chem. Phys. Lett. 1979, 67, 334. <https://doi.org/10.1016/0009-2614(79)85173-8>
28d. Nakatsuji H.: Acta Chim. Hung. Models Chem. 1992, 129, 719.
28e. Nakatsuji H.: Computational Chemistry Reviews of Current Trends, Vol. 2, p. 62. World Scientific, Singapore 1997.
29. Nakatsuji H., Hirao K.: Chem. Phys. Lett. 1981, 79, 299. <https://doi.org/10.1016/0009-2614(81)80208-4>
30. Nakatsuji H.: Chem. Phys. 1983, 75, 425. <https://doi.org/10.1016/0301-0104(83)85209-4>
31. Nakatsuji H., Kitao O., Yonezawa T.: J. Chem. Phys. 1985, 83, 723. <https://doi.org/10.1063/1.449857>
32a. Nakatsuji H., Saito S.: J. Chem. Phys. 1989, 91, 6205. <https://doi.org/10.1063/1.457387>
32b. Nakatsuji H., Ehara M., Palmer M. H., Guest M. F.: J. Chem. Phys. 1992, 97, 2561. <https://doi.org/10.1063/1.463095>
32c. Nakatsuji H., Ehara M.: J. Chem. Phys. 1994, 101, 7658. <https://doi.org/10.1063/1.468259>
32d. Nakatsuji H., Hasegawa J., Hada M.: J. Chem. Phys. 1996, 104, 2321. <https://doi.org/10.1063/1.470927>
33. Ehara M., Ohtsuka Y., Nakatsuji H.: Chem. Phys. 1998, 226, 113. <https://doi.org/10.1016/S0301-0104(97)00290-5>
34. Ehara M., Nakatsuji H.: Spectrochim. Acta, Part A 1999, 55, 487. <https://doi.org/10.1016/S1386-1425(98)00257-1>
35. Hasegawa J., Ehara M., Nakatsuji H.: Chem. Phys. 1998, 230, 23. <https://doi.org/10.1016/S0301-0104(98)00064-0>
36. Ehara M., Tomasello P., Hasegawa J., Nakatsuji H.: Theor. Chem. Acc. 1999, 102, 161. <https://doi.org/10.1007/s002140050486>
37a. Ehara M., Ishida M., Nakatsuji H.: J. Chem. Phys. 2001, 114, 8990. <https://doi.org/10.1063/1.1367372>
37b. Ishida M., Ehara M., Nakatsuji H.: J. Chem. Phys. 2002, 116, 1934. <https://doi.org/10.1063/1.1430738>
38a. Nakatsuji H.: Chem. Phys. Lett. 1991, 177, 331. <https://doi.org/10.1016/0009-2614(91)85040-4>
38b. Nakatsuji H.: J. Chem. Phys. 1985, 83, 713. <https://doi.org/10.1063/1.449485>
38c. Nakatsuji H.: J. Chem. Phys. 1985, 83, 5743. <https://doi.org/10.1063/1.449650>
38d. Nakatsuji H.: J. Chem. Phys. 1991, 94, 6716. <https://doi.org/10.1063/1.460248>
39. Ehara M., Ishida M., Toyota K., Nakatsuji H. in: Reviews in Modern Quantum Chemistry (K. D. Sen, Ed.), p. 293. World Scientific, Singapore 2002.
40. Huber K. P., Herzberg G.: Molecular Spectra and Molecular Structure, IV. Constants of Diatomic Molecules. Van Nostrand, New York 1979.
41. Schafer A., Horn H., Ahlrichs R.: J. Chem. Phys. 1992, 97, 2571. <https://doi.org/10.1063/1.463096>
42a. Dunning T. H., Jr.: J. Chem. Phys. 1989, 90, 1007. <https://doi.org/10.1063/1.456153>
42b. Woon D. E., Dunning T. H., Jr.: J. Chem. Phys. 1993, 98, 1358. <https://doi.org/10.1063/1.464303>
43. Dunning T. H., Hay P. J.: Methods of Electronic Structure Theory (H. F. Schaefer III, Ed.), Vol. 3. Plenum Press, New York 1977.
44. Süzer S., Lee S. T., Shirley D. A.: Phys. Rev. A: At., Mol., Opt. Phys. 1976, 13, 1842. <https://doi.org/10.1103/PhysRevA.13.1842>
45. Martin R. I., Shirley D. A.: J. Chem. Phys. 1976, 64, 3685. <https://doi.org/10.1063/1.432679>
46. Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Zakrzewski V. G., Montgomery J. A., Jr., Stratmann R. E., Burant J. C., Dapprich S., Millam J. M., Daniels A. D., Kudin K. N., Strain M. C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G. A., Ayala P. Y., Cui Q., Morokuma K., Malick D. K., Rabuck A. D., Raghavachari K., Foresman J. B., Cioslowski J., Ortiz J. V., Stefanov B. B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., Martin R. L., Fox D. J., Keith T., Al-Laham M. A., Peng C. Y., Nanayakkara A., Gonzales C., Challacombe M., Gill P. M. W., Johnson B., Chen W., Wong M. W., Andres J. L., Gonzales C., Head-Gordon M., Replogle E. S., Pople J. A.: Gaussian 98, Revision A.5. Gaussian, Inc., Pittsburgh (PA) 1998.
47. Nakatsuji H., Hada M., Ehara M., Hasegawa J., Nakajima T., Nakai H., Kitao O., Toyota K.: SAC/SAC-CI Program System (SAC-CI96) for calculating ground, excited, ionized, and electron-attached states having singlet to septet spin multiplicities. Computer Center of the Institute for Molecular Science, Okazaki 1996.
48. Eberhardt W., Plummer E. W., Lyo I.-W., Murphy R., Carr R., Ford W. K.: J. Phys. (Paris) Colloque C9, Suppl. 1987, 12, 697.
49. Baltzer P., Carlsson-Göthe M., Wannberg B., Karlsson L., Svensson S.: Uppsala Univ. Inst. Phys. Rep. 1990, UUIP-1233.
50. Ehara M., Ishida M., Toyota K., Nakatsuji H.: Unpublished results.
51. Freund H. J., Llegener C. M.: Chem. Phys. Lett. 1987, 134, 70. <https://doi.org/10.1016/0009-2614(87)80016-7>
52. Eberhardt W., Plummer E. W., Chen C. T., Ford D. K.: Aust. J. Phys. 1986, 39, 853. <https://doi.org/10.1071/PH860853>
53. Hochlaf M., Hall R. I., Penent F., Kjeldsen H., Lablanquie P., Lavollee M., Eland J. D. H.: Chem. Phys. 1996, 207, 159. <https://doi.org/10.1016/0301-0104(96)00056-0>
54. Thompson D. B., Dawber G., Gulley N., MacDonald M. A., King G. C.: J. Phys. B: At., Mol. Opt. Phys. 1997, 30, L147. <https://doi.org/10.1088/0953-4075/30/5/004>