A detailed insight behind the structure of absorption bands of the photochromic couple
dimethyldihydropyrene (DHP)/metacyclophanediene (CPD) is studied employing vibronic …

Due to a low-lying fragmentation channel, the X̃2B1← X̃1A1 photoelectron spectrum of
difluoromethane is dominated by strong anharmonicity effects. We have used a time …

Photodetachment spectroscopy of H 2 B 7− and its deuterated isotopomer probing the
energetically low-lying electronic states of the respective neutral cluster is theoretically …

The nuclear dynamics of the low-lying first four electronic states of the prototypical indenyl
radical is investigated based on first principles calculations to rationalize the experimental …

The presence of nonadiabaticity in the photodetachment bands of the anionic mixed carbon–
boron cluster C3B5–has been realized through ab initio electronic structure calculations and …

In view of recent experimental and theoretical developments, we revisit our earlier
theoretical studies (Mahapatra et al., 2004, 2005) on the Jahn–Teller effect in the …

Vibronic interactions in the two energetically lowest electronic states (X̃2Πg–Ã2Πu) of the
diacetylene radical cation (C4H2•+) are theoretically examined here. The spectroscopy of …

The molecular structure, thermal stability, detonation properties and impact sensitivity of
nitrogen‐rich tetrazine‐based designed high energy density molecules are examined. The …

Vibronic coupling between the two energetically close-lying excited electronic states (Ã 2 B
2 and $\tilde {B}^ 2 A_1 $) of CH 2 F 2+ is studied in this article. A reduced dimensional …

Linear-response time-dependent density-functional theory (TDDFT)[1] is nowadays one of
the most wisely used method to compute molecular excitation energies thanks to its good …