Equation-of-motion coupled-cluster method for the study of shape resonance.
The equation-of-motion coupled-cluster method (EOM-CC) is applied for the first time to calculate the energy and width of a shape resonance in an electron-molecule scattering. The procedure is based on inclusion of complex absorbing potential with EOM-CC theory. We have applied this method to investigate the shape resonance in e(-)N(2), e(-)CO, and e(-)C(2)H(2).
Physical Chemistry Division, National Chemical Laboratory (CSIR), Pune 411008, India.
Aryya
A
Ghosh
Nayana
N
Vaval
Sourav
S
Pal