TY  - JOUR
A1  - Mahapatra, Susanta
A1  - Ritschel, Thomas
T1  - Multistate vibronic interactions and nonadiabatic wave packet dynamics in the second photoelectron band of chlorine dioxide
N2  - We report theoretical investigations on the second photoelectron band of chlorine dioxide molecule by ab initio quantum dynamical methods. This band exhibits a highly complex structure and represents a composite portrait of five excited energetically close-lying electronic states of ClO2+. Much of this complexity is likely to be arising due to strong vibronic interactions among these electronic states - which we address and examine herein. The near equilibrium MRCI potential energy surfaces (PESs) of these five cationic states reported by Peterson and Werner [J. Chem. Phys. 99 (1993) 302] for the C2v configuration, are extended for the Cs geometry assuming a harmonic vibration along the asymmetric stretching mode. The strength of the vibronic coupling parameters of the Hamiltonian are calculated by ab initio CASSCF-MRCI method and conical intersections of the PESs are established. The diabatic Hamiltonian matrix is constructed within a linear vibronic coupling scheme and the resulting PESs are employed in the nuclear dynamical simulations, carried out with the aid of a time-dependent wave packet approach. Companion calculations are performed for transitions to the uncoupled electronic states in order to reveal explicitly the impact of the nonadiabatic coupling on the photoelectron dynamics. The theoretical findings are in good accord with the experimental observations. The femtosecond nonradiative decay dynamics of ClO2+ excited electronic states mediated by conical intersections is also examined and discussed.
Y1  - 2003
ER  - 
TY  - JOUR
A1  - Ritschel, Thomas
A1  - Mahapatra, Susanta
A1  - Zülicke, Lutz
T1  - Quasiclassical dynamics of proton scattering by N2 on an improved ab initio potential energy surface
N2  - An improved analytical representation of the ground electronic potential energy surface (PES) of the (H+, N2) system is generated using the ab initio data reported in our earlier work. The new analytical PES function describes adequately the global behavior and in particular the angular dependence of the interaction as well as the long-range part so that it is amenable to scattering studies. We investigate the elastic and inelastic H+-N2 scattering dynamics on this PES by the quasiclassical trajectory method for center-of-mass collision energies in the range 29-144 eV. The trajectory results thus obtained are compared with the available experimental findings and with recent quantum-mechanical (vibrational close-coupling rotational infinite-order sudden) results. Despite some differences, the experimental data are well reproduced by the present calculations.
Y1  - 2001
ER  - 
TY  - JOUR
A1  - Mahapatra, Susanta
A1  - Vetter, Reinhard
A1  - Zuhrt, Christian
A1  - Nguyen, Huu Tong
A1  - Ritschel, Thomas
A1  - Zülicke, Lutz
T1  - Ground state potential energy surface, 3D time-dependent intramolecular dynamics and vibrational states of the N2H+ molecular ion
Y1  - 1998
ER  - 
TY  - JOUR
A1  - Mahapatra, Susanta
A1  - Vetter, Reinhard
A1  - Zuhrt, Christian
A1  - Nguyen, Huu Tong
A1  - Ritschel, Thomas
A1  - Zülicke, Lutz
T1  - Bound states and time-dependent dynamics of the N2H+ molecular ion in its ground electronic state. I. 2D treatment
Y1  - 1997
ER  - 
TY  - BOOK
A1  - Ritschel, Thomas
A1  - Mahapatra, Susanta
A1  - Zülicke, Lutz
T1  - Classical trajectory calculations for inelastic scattering of protons by N2 Molecules
T3  - Technical Report / Institute of Physical and Theoretical Chemistry, Potsdam
Y1  - 1997
VL  - 1997, 01
PB  - Univ.
CY  - Potsdam
ER  - 
TY  - JOUR
A1  - Mahapatra, Susanta
A1  - Zuhrt, Christian
A1  - Vetter, Reinhard
A1  - Nguyen, Huu Tong
A1  - Ritschel, Thomas
A1  - Zülicke, Lutz
T1  - Spectroscopy and intramalocular dynamics of collinear N2H+ on a new potential energy surface
JF  - Technical Report / Institute of Physical and Theoretical Chemistry, Potsdam
Y1  - 1996
VL  - 1996, 03
PB  - Univ.
CY  - Potsdam
ER  -