Ab initio dipole surfaces, vibrationally averaged dipole moments, and infrared transition intensities for KCN and LiCN
نویسندگان
چکیده
منابع مشابه
Vibrational transition moments of CH4 from first principles
New nine-dimensional (9D), ab initio electric dipole moment surfaces (DMSs) of methane in its ground electronic state are presented. The DMSs are computed using an explicitly correlated coupled cluster CCSD(T)-F12 method in conjunction with an F12-optimized correlation consistent basis set of the TZfamily. A symmetrized molecular bond representation is used to parameterise these 9D DMSs in term...
متن کاملDipole moment and intensities in the electronic ground state of NH3: Bridging the gap between ab initio theory and spectroscopic experiment
We report here theoretical values for the transition moments of an extensive set of vibrational bands in the electronic ground state of NH3. For selected bands, we have further made detailed simulations of the rotational structure. The calculations are carried out by means of recently developed computational procedures for describing the nuclear motion and are based on a highlevel ab initio pot...
متن کاملThe rotational spectrum and dynamical structure of LiOH and LiOD: a combined laboratory and ab initio study.
Millimeter wave rotational spectroscopy and ab initio calculations are used to explore the potential energy surface of LiOH and LiOD with particular emphasis on the bending states and bending potential. New measurements extend the observed rotational lines to J=7<--6 for LiOH and J=8<--7 for LiOD for all bending vibrational states up to (03(3)0). Rotation-vibration energy levels, geometric expe...
متن کاملDipole moment and rovibrational intensities in the electronic ground state of NH3: bridging the gap between ab initio theory and spectroscopic experiment.
We report theoretical values for the transition moments of an extensive set of vibrational bands in the electronic ground state of (14)NH(3). For selected bands, we have further made detailed simulations of the rotational structure. The calculations are carried out by means of recently developed computational procedures for describing the nuclear motion and are based on a high-level ab initio p...
متن کاملar X iv : p hy si cs / 0 61 00 79 v 1 1 1 O ct 2 00 6 Ab initio potential energy surfaces , bound states and electronic spectrum of the Ar – SH complex
New ab initio potential energy surfaces for the Π ground electronic state of the Ar–SH complex are presented, calculated at the RCCSD(T)/aug-cc-pV5Z level. Weakly bound rotation-vibration levels are calculated using coupled-channel methods that properly account for the coupling between the two electronic states. The resulting wavefunctions are analysed and a new adiabatic approximation includin...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2017