✍ Scribed by P. Botschwina; M. Horn; S. Seeger; J. Flügge
No coin nor oath required. For personal study only.
A near-equilibrium potential energy hypersurface has been calculated by CEPA-1 for H&NC, a molecule of astrochemical interest. Making use of experimental ground-state rotational constants and ab initio values for the vibration-rotation coupling constants, the equilibrium bond lengths have been determined with 0.0005 A accuracy. Various spectroscopic properties have been calculated and are compared with recent experimental data. The less stable HNQ is obtained to be quasi-linear; the calculated data are in support of Kawaguchi's assignment of three interstellar lines to this species.
📜 SIMILAR VOLUMES
Near-equilibrium four-dimensional potential energy surfaces (stretching coordinates only) have been calculated for the two lowest electronic states of HC,NC+ (B'II and A 'X). With a large dipole moment of A= -4.33 D and a B0 value of 4949( 10) MHz, the 3 \*l-l state appears to be a suitable candidat
Using a large basis set of 140 contracted GTOs and the SCF and CEPA methods, various spectroscopic properties were calculated for H&NH+, a cation ofconsiderable astrophysicai importance. The origin of the vi band (approximately the NH stretch), which is the most intense stretching vibration of H&NH+
A six-dimensional anharmonic potential and electric-dipole-moment surface have been calculated for H&H+, an ion of interest to combustion processes and astrochemistry, using CEPA-I and a basis set of 102 contracted Gaussian-type orbitals. Vibrational frequencies and IR intensities are calculated var