Ab initio calculations of the Ar{center_dot}CO{sub 2}{sup +} cluster ion
- Texas Tech Univ., Lubbock, TX (United States)
Presently little detailed information is available on the structure of the Ar{center_dot}CO{sub 2}{sup +} cluster ion. In a photoionization study of Ar{center_dot}CO{sub 2}{sup +}, Pratt and Dehmer determined D{sub 0}({center_dot}CO{sub 2}{sup +}) = 0.26{+-}0.03 eV (2100{+-}320 cm{sup -1}). They also concluded that the structure of Ar{center_dot}CO{sub 2}{sup +} involved major changes from the Ar{center_dot}CO{sub 2}{sup +} configuration which is known to be T shaped with an Ar-C distance 3.49{angstrom}. Recent studies of Symmetry Induced Kinetic Isotope Effects in the formation of Ar{center_dot}CO{sub 2}{sup +} have made it essential that the ground state geometry of the ion be established. Thus the authors have undertaken the following high level ab initio calculations.
- OSTI ID:
- 210717
- Report Number(s):
- CONF-9505261-; TRN: 96:001157-0156
- Resource Relation:
- Conference: 43. American Society of Mass Spectrometry (ASMS) conference on mass spectrometry and allied topics, Atlanta, GA (United States), 21-26 May 1995; Other Information: PBD: 1995; Related Information: Is Part Of Proceedings of the 43rd ASMS conference on mass spectrometry and allied topics; PB: 1411 p.
- Country of Publication:
- United States
- Language:
- English
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