Mirjana Mladenović

We don’t have enough information about this author to calculate their statistics. If you think this is an error let us know.
Learn More
We present numerically exact vibrational transitions for trans-HOCO, cis-HOCO, and cis-HOCO(-) for the quartic force fields of Fortenberry et al. [J. Chem. Phys. 135, 134301 (2011); ibid. 135, 214303 (2011)], obtained by means of a computational strategy based on the discrete variable representation. Several adiabatic projection schemes have been employed(More)
Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentioned above.(More)
We show that rotational line spectra of molecular clusters with near zero permanent dipole moments can be observed using impulsive alignment. Aligned rotational wavepackets were generated by non-resonant interaction with intense femtosecond laser pump pulses and then probed using Coulomb explosion by a second, time-delayed femtosecond laser pulse. By means(More)
Isofulminic acid, HONC, the most energetic stable isomer of isocyanic acid HNCO, higher in energy by 84 kcal/mol, has been detected spectroscopically by rotational spectroscopy supported by coupled cluster electronic structure calculations. The fundamental rotational transitions of the normal, carbon-13, oxygen-18, and deuterium isotopic species have been(More)
New theoretical values for the rovibrational parameters of C3H(+) and C3H(-) in the ground vibrational states are reported for the quartic internal coordinate force fields constructed by Huang et al. [Astrophys. J., Lett. 768, L25 (2013)] and Fortenberry et al. [Astrophys. J. 772, 39 (2014)]. Effective spectroscopic parameters are derived from the(More)
We report large-scale quantum mechanical calculations for the HCCN radical in its ground electronic state. A six-dimensional potential energy surface based on MR-ACPF/cc-pVQZ ab initio energy points is developed and adjusted to reproduce experimental findings for and nu1 of HCCN. Rovibrational energy levels of HCCN and DCCN are computed for total rotational(More)
Rotational wave packets of the weakly bound C(2)H(2)-He complex have been created using impulsive alignment. The coherent rotational dynamics were monitored for 600 ps enabling extraction of a frequency spectrum showing multiple rotational energy levels up to J = 4. spectrum has been combined with ab initio calculations to show that the complex has a highly(More)
Electric and magnetic properties obtained from CCSD(T)/(aug-)cc-pCVXZ (X = T, Q, or 5) electronic structure calculations are reported for isocyanic acid, HNCO, cyanic acid, HOCN, fulminic acid, HCNO, and isofulminic acid, HONC, in their ground electronic states. Comparison of the theoretical results with the available experimentally derived values shows(More)
The intermolecular potential energy surface (PES) of Ar interacting with the acetylene cation in its (2)Pi(u) ground electronic state is characterized by infrared photodissociation (IRPD) spectroscopy and quantum chemical calculations. In agreement with the theoretical predictions, the rovibrational analysis of the IRPD spectrum of C(2)H(2) (+)-Ar recorded(More)
We have carried out large-scale calculations for accurate vibrational energy levels of formaldehyde and hydrogen peroxide. The discrete variable representations of the radial and angular coordinates are employed together with the contraction scheme resulting from several diagonalization/truncation steps. The global potential energy surface due to Carter et(More)