Abstract
A new method for the direct calculation of resonance parameters is presented. It is based upon searching for poles of the scattering matrix at complex energies. This search is expedited by the use of analytic derivatives of the scattering matrix with respect to the total energy. This procedure is applied initially to a single channel problem, but is generalizable to more complicated systems. Using the most accurate available potential energy data, we calculate resonance parameters for all of the physically important quasibound states of the ground electronic state of the hydrogen molecule. Corrections to the Born-Oppenheimer potential are included and assessed. The new method has no difficulty locating resonances with widths greater than about 1×10−7 cm−1. It is easier to find narrow resonances by monitoring the dependence of the imaginary part of the reactance matrix on the real part of a complex energy than to monitor the dependence of the eigenphase sum on energy at real energies.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Simons J (1984). In: Truhlar DG (ed) Resonances. American Chemical Society, Washington, pp 3–16
Roberts RE, Bernstein RB, Curtiss CF (1969) J Chem Phys 50:5163–5176
Taylor JR (1983) Scattering theory. Krieger, Malabar, Fla
Ashton CJ, Child MS, Hutson JM (1983) J Chem Phys 78:4025–4039
Hayes EF, Walker RB (1984). In: Truhlar DG (ed) Resonances. American Chemical Society, Washington, pp 493–513
Bartschat K, Burke PG (1986) Computer Phys Commun 41:75–84
Schwenke DW, Truhlar DG (1987) J Chem Phys 87:1095–1106
LeRoy RJ, Liu W-K (1978) J Chem Phys 69:3622–3631
Basilevsky MV, Ryaboy VM (1981) Int J Quantum Chem 19:611–635; (1984) Chem Phys 86:67–83; (1987) J Comp Chem 8:683–699
Watson DK (1984) Phys Rev A 29:558–561; (1986) 34:1016–1025; (1986) J Phys B 19:293–299
Waech TG, Bernstein RB (1967) J Chem Phys 46:4905–4911
LeRoy RJ, Bernstein RB (1971) J Chem Phys 54:5114–5126
LeRoy RJ (1971) J Chem Phys 54:5433–5434
Schwartz C, LeRoy RJ (1987) J Mol Spect 121:420–439
Wolniewicz L (1983) J Chem Phys 78:6173–6181
Kołos W, Szalewicz K, Monkhorst HJ (1986) J Chem Phys 84:3278–3283
Weidenmüller HA (1964) Ann Phys 28:60–115; (1964) 29:378–382
Hazi A (1979) Phys Rev A 19:920–922
Press WH, Flannery BP, Teukolsky SA, Vetterlin WT (1986) Numerical recipes. Cambridge University Press, Cambridge
Light JC, Walker RB (1976) J Chem Phys 65:4272–4282; Stechel EB, Walker RB, Light JC (1978) J Chem Phys 69:3518–3531
Dickinson AS (1974) Mol Phys 28:1085–1089
Rush DG (1968) Trans Faraday Soc 64:2013–2016
Truhlar DG (1972) Chem Phys Let 15:483–485
Truhlar DG (1974) Chem Phys Let 26:377–380
Ford KW, Hill DL, Wakano M, Wheeler JA (1959) Ann Phys 7:239–258
Newton RG (1982) Scattering theory of waves and particles, 2nd edn. Springer, New York Heidelberg Berlin
Anderson RW (1982) J Chem Phys 77:4431–4440
Kołos W, Wolniewicz L (1965) J Chem Phys 43:2429–2441
LeRoy RJ, Bernstein RB (1968) J Chem Phys 49:4312–4321
Kołos W, Wolniewicz L (1964) J Chem Phys 41:3663–3673
Bishop DM, Shih S-K (1986) J Chem Phys 64:162–169
Menzinger M (1971) Chem Phys Let 10:507–509
Walkauskas LP, Kaufman F (1976) J Chem Phys 64:3885–3886
Stwalley WC (1970) Chem Phys Let 6:241–244
Dabrowski I (1984) Can J Phys 62:1639–1664
Guzman R, Rabitz H (1987) J Chem Phys 86:1387–1394
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Schwenke, D.W. A new method for the direct calculation of resonance parameters with application to the quasibound states of the H2X1Σ +g system. Theoret. Chim. Acta 74, 381–402 (1988). https://doi.org/10.1007/BF01025840
Received:
Accepted:
Issue Date:
DOI: https://doi.org/10.1007/BF01025840