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Some predictions relevant to future spectroscopic observation of S 1 vinylidene
1.For a comprehensive discussion of EOMCC theory that includes references to both pioneering work and related many-body methods, see J. F. Stanton and R. J. Bartlett. J. Chem. Phys. 98, 7029 (1993).
2.J. F. Stanton, C. M. Huang, and P. G. Szalay, J. Chem. Phys, (in press).
3.The dissociation energy of ground state acetylene is approximately [see, for example, M. Drabbels, J. Heinze, and W. L. Meerts, J. Chem. Phys. 100, 165 (1994)], while the predicted trans-acetylene/vinylidene barrier lies above the zero-point level of
4.S. M. Burnett, A. E. Stevens, C. E. Feigerle, and W. C. Lineberger, Chem. Phys. Lett. 100, 124 (1983).
5.G. C. Goode and K. P. Jennings, Adv. Mass Spectrom. 6, 797 (1974);
5.J. H. J. Dawson and K. P. Jennings, J. Chem. Soc. Faraday 2 72, 700 (1976).
6.See, for example, M. M. Gallo, T. P. Hamilton, and H. F. Schaefer, J. Am. Chem. Soc. 112, 8714 (1990);
6.Y. Osamura, H. F. Schaefer, S. K. Gray, and W. H. Miller, J. Am. Chem. Soc. 103, 1904 (1981); , J. Am. Chem. Soc.
6.J. A. Pople, Pure Appl. Chem. 55, 343 (1983).
7.K. M. Ervin, J. Ho, and W. C. Lineberger, J. Chem. Phys. 91, 5974 (1989).
8.This value is obtained by adding the experimentally measured electron affinity of vinylidene (see Ref. 7) to the theoretical term value.
9.G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
10.J. Gauss, J. F. Stanton, and R. J. Bartlett, J. Chem. Phys. 97, 7825 (1992).
11.J. F. Stanton, J. Chem. Phys. 99, 8840 (1993),
11.J. F. Stanton and J. Gauss, J. Chem. Phys. 100, 4695 (1994) [ EOM-CCSD]; , J. Chem. Phys.
11.A. C. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee and H. F. Schaefer, J. Chem. Phys. 87, 5361 (1987); , J. Chem. Phys.
11.E. A. Salter, G. W. Trucks, and R. J. Bartlett, J. Chem. Phys. 90, 1752 (1989); , J. Chem. Phys.
11.H. Koch, H. J. Aa. Jensen, T. Helgaker, P. Jo/rgensen, G. E. Scuseria, and H. F. Schaefer, J. Chem. Phys. 92, 4924 (1990); , J. Chem. Phys.
11.J. Gauss, J. F. Stanton, and R. J. Bartlett, J. Chem. Phys. 95, 2623 (1991) [ CCSD]. , J. Chem. Phys.
12.It can be argued that the TZ2P basis is not adequate to describe the anion due to the diffuse nature of the electronic wave function in this species. However, equilibrium bond lengths and angles, harmonic frequencies and normal coordinates predicted at the CCSD level with an augmented TZ2P basis including diffuse s and p functions on the carbon atoms do not differ appreciably from those calculated in the TZ2P basis. Hence, the potential energy surfaces calculated with the two basis sets in the vicinity of the minimum energy geometry are essentially parallel. Thus the smaller TZ2P basis suffices for the prediction of the properties investigated here. Clearly, diffuse functions would be needed to accurately calculate the electron affinity, but the experimental value of this quantity has been used in this work to evaluate the photodetachment threshold energy.
13.P. O. Widmark, P. A. Malmaqvist, and B. O. Roos, Theo. Chim. Acta 77, 291 (1990).
14.ACES II, an ab initio program system, authored by J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett. The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. Helgaker, H. J. Aa. Jensen, P. Jo/rgensen and P. R. Taylor, and the PROPS property integral code of P. R. Taylor.
15.Zero-point contribution to values (in eV) for the neutral, states are and
16.G. Vacek, J. R. Thomas, B. J. DeLeeuw, and H. F. Schaefer, J. Chem. Phys. 98, 4766 (1993).
17.K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989);
17.R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990)., Chem. Phys. Lett.
18.See, for example, K. M. Ervin, J. Ho, and W. C. Lineberger, J. Phys. Chem. 92, 5405 (1988).
19.F. Duschinsky, Acta Physicochim. USSR 7, 551 (1937).
20.Y. Chen, D. M. Jonas, C. E. Hamilton, P. G. Green, J. L. Kinsey, and R. W. Field, Ber. Bun. Phys. Chem. 92, 329 (1988).
21.Y. Chen, D. M. Jonas, J. L. Kinsey, and R. W. Field, J. Chem. Phys. 91, 3976 (1989).
22.J. K. G. Watson, M. Herman, J. C. van Craen, and R. Colin, J. Mol. Spectrosc. 95, 101 (1982).
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