MgC n (n= 1− 7) open-chain clusters, as well as their cationic and anionic derivatives, have
been studied by means of the B3LYP density functional method. Results for several …

Fourth-order many-body perturbation-theory calculations of the spectroscopic constants of
CaH+ are presented as an attempt to help identify possible astronomical or laboratory …

The singlet, triplet, and quinted states of MgC below about 30000 cm− are studied
theoretically to facilitate spectroscopic studies of this molecule. The B 3 Σ−− X 3 Σ− band …

The two lower‐lying electronic states (3Σ− and 5Σ−) of the BeC, MgC, and CaC molecules
were investigated using restricted Hartree‐Fock (RHF), generalized valence bond (GVB) …

The ground state of CaC is determined from high-order coupled cluster calculations to be a
3Σ− state with a rotational constant of 9.94 GHz. This state lies close to a 5Σ− state. Lower …

Spectroscopic constants and molecular properties of monocarbides AlC and SiC have been
studied in their ground state using hybrid HF/DF B3LYP method. The effect of basis set on …

The competing X3Σ− and 5Σ− states of the experimentally unknown alkaline–earth metal
carbides BeC and MgC are examined with the multireference Brillouin–Wigner coupled …

Spectroscopic constants and molecular properties of the diatomic carbides BeC, BC+, BC,
NaC, and MgC in their ground states have been studied in detail using hybrid HF/DF B3LYP …

Many-body-perturbation-theory calculations of the microwave and vibrational constants of CaC
Page 1 PHYSICAL REVIE%' A VOLUME 46, NUMBER 7 1 OCTOBER 1992 Many-body-perturbation-theory …

Spectroscopic constants and molecular properties of selected diatomic anions namely CN−,
SiH−, PO−, SO−, SF−, and SiS− in their ground states have been studied in detail using the …