DOI: 10.1063/1.1669859. Computational Investigation of Internal Excitation in Nonreactive Molecular Collisions: Resonances in Rotational Excitation

Computational Investigation of Internal Excitation in Nonreactive Molecular Collisions: Resonances in Rotational Excitation

10.1063/1.1669859

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Resonances in subexcitation molecular collisions are demonstrated by exact numerical solution of the close-coupled integral equations for rotational excitation including closed channels in the total-angular-momentum representation. These results serve as a reference for comparing various approximate theoretical predictions. In particular, the limitations of the adiabatic approximation are exhibited. The resonance energies can be essentially predicted by a “best local” potential approximation. The resonance line shapes are fitted by a simple Breit–Wigner form.

Bibliography

Levine, R. D., Johnson, B. R., Muckerman, J. T., & Bernstein, R. B. (1968). Computational Investigation of Internal Excitation in Nonreactive Molecular Collisions: Resonances in Rotational Excitation. The Journal of Chemical Physics, 49(1), 56â64.

Authors 4

R. D. Levine (first)
B. R. Johnson (additional)
J. T. Muckerman (additional)
R. B. Bernstein (additional)

References 38 Referenced 76

10.1103/PhysRev.113.198 / Phys. Rev. (1959)
10.1103/PhysRev.124.1866 / Phys. Rev. (1961)
10.1016/0003-4916(62)90221-X / Ann. Phys. (N.Y.) (1962)
{'key': '2024020903405093700_r2'}
10.1063/1.1840390 / J. Chem. Phys. (1967)
{'key': '2024020903405093700_r3a'}
10.1063/1.1730029 / J. Chem. Phys. (1959)
10.1063/1.1730649 / J. Chem. Phys. (1959)
10.1103/PhysRevLett.13.810 / Phys. Rev. Letters (1964)
10.1063/1.1711867 / J. Chem. Phys. (1967)
10.1103/PhysRev.146.61 / Phys. Rev. (1966)
10.1016/0009-2614(67)85009-7 / Chem. Phys. Letters (1967)
10.1103/PhysRev.162.88 / Phys. Rev. (1967)
10.1016/0009-2614(68)80006-5 / Chem. Phys. Letters (1968)
10.1103/PhysRev.134.B397 / Phys. Rev. (1964)
10.1016/0031-9163(64)90172-6 / Phys. Letters (1964)
10.1063/1.1669858 / J. Chem. Phys. (1968)
10.1103/PhysRev.79.469 / Phys. Rev. (1950)
10.1103/RevModPhys.24.258 / Rev. Mod. Phys. (1952)
{'key': '2024020903405093700_r11a', 'first-page': '540', 'volume': 'A256', 'year': '1960', 'journal-title': 'Proc. Roy. Soc. (London)'} / Proc. Roy. Soc. (London) (1960)
{'key': '2024020903405093700_r12'}
10.1063/1.1668045 / J. Chem. Phys. (1968)
{'key': '2024020903405093700_r13', 'first-page': '427', 'volume': 'A274', 'year': '1963', 'journal-title': 'Proc. Roy. Soc. (London)'} / Proc. Roy. Soc. (London) (1963)
10.1017/S0305004100032722 / Proc. Cambridge Phil. Soc. (1957)
{'key': '2024020903405093700_r15'}
{'key': '2024020903405093700_r16'}
10.1063/1.1731265 / J. Chem. Phys. (1960)
{'key': '2024020903405093700_r18'}
10.1088/0370-1328/90/3/304 / Proc. Phys. Soc. (London) (1967)
10.1016/0009-2614(67)85051-6 / Chem. Phys. Letters (1967)
10.1063/1.1733945 / J. Chem. Phys. (1963)
{'key': '2024020903405093700_r20a', 'first-page': '1884', 'volume': '47', 'year': '1967', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1967)
{'key': '2024020903405093700_r21'}
10.1063/1.1733558 / J. Chem. Phys. (1963)
{'key': '2024020903405093700_r23'}
{'key': '2024020903405093700_r24'}
10.1016/0009-2614(67)80046-0 / Chem. Phys. Letters (1967)
{'key': '2024020903405093700_r26'}

Dates

Type	When
Created	21 years, 6 months ago (Feb. 6, 2004, 2:22 p.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 10:44 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 10:57 p.m.)
Issued	57 years, 2 months ago (July 1, 1968)
Published	57 years, 2 months ago (July 1, 1968)
Published Print	57 years, 2 months ago (July 1, 1968)

Funders 0

None

BibTeX

@article{Levine_1968, title={Computational Investigation of Internal Excitation in Nonreactive Molecular Collisions: Resonances in Rotational Excitation}, volume={49}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1669859}, DOI={10.1063/1.1669859}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Levine, R. D. and Johnson, B. R. and Muckerman, J. T. and Bernstein, R. B.}, year={1968}, month=jul, pages={56–64} }

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