Complex absorbing potential based equation-of-motion coupled cluster method for the potential energy curve of CO{sub 2}{sup −} anion

Journal Article · Tue Oct 28 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4899280· OSTI ID:22310731

Ghosh, Aryya; Vaval, Nayana; Pal, Sourav ^[1]; Bartlett, Rodney J. ^[2]

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1. Physical Chemistry Division, CSIR-National Chemical Laboratory, Pune 411008 (India)
2. Quantum Theory Project, University of Florida, Gainesville, Florida 32611 (United States)

The equation-of-motion coupled cluster method employing the complex absorbing potential has been used to investigate the low energy electron scattering by CO{sub 2}. We have studied the potential energy curve for the {sup 2}Π{sub u} resonance states of CO{sub 2}{sup −} upon bending as well as symmetric and asymmetric stretching of the molecule. Specifically, we have stretched the C−O bond length from 1.1 Å to 1.5 Å and the bending angles are changed between 180° and 132°. Upon bending, the low energy {sup 2}Π{sub u} resonance state is split into two components, i.e., {sup 2}A{sub 1}, {sup 2}B{sub 1} due to the Renner-Teller effect, which behave differently as the molecule is bent.

• OSTI ID: 22310731
• Journal Information: Journal of Chemical Physics, Vol. 141, Issue 16; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ANIONS
BENDING
BOND LENGTHS
CARBON DIOXIDE
ELECTRONS
ENERGY LEVELS
EQUATIONS OF MOTION
MOLECULES
POTENTIAL ENERGY
SCATTERING