Mirjana Mladenović

  • Citations Per Year
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)
We present two discrete variable representation (DVR) based methods for the determination of the vibrational energy levels of tetratomic molecules. Both methods are designed for orthogonal internal coordinates in a body-fixed reference frame and make use of the DVR of three angular variables. The angular DVRs allow the construction of a fixed-angle(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)
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)
We present coupled-cluster CCSD(T) all electron results for the equilibrium structure of isofulminic acid, HONC, together with results for the barrier to linearity and the energetics for the four most stable members of the CHNO isomer family, obtained for the ground electronic states by means of large correlation consistent basis sets. Minimum energy paths(More)
Gediminas Galinis, Cephise Cacho, Richard T. Chapman, Andrew M. Ellis, Marius Lewerenz, Luis G. Mendoza Luna, Russell S. Minns, Mirjana Mladenović, Arnaud Rouzée, Emma Springate, I. C. Edmond Turcu, Mark J. Watkins, Klaus von Haeften University of Leicester, Department of Physics & Astronomy, Leicester, LE1 7RH, United Kingdom Central Laser Facility, STFC(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)
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)
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)