An anharmonic force field is defined as a higher‐order Taylor‐series expansion of the
molecular potential energy surface (PES) around a reference geometry, usually chosen to …

Chemical reactivity is conventionally understood in broad terms of kinetic versus
thermodynamic control, wherein the decisive factor is the lowest activation barrier among the …

Singlet carbenes exhibit a divalent carbon atom whose valence shell contains only six
electrons, four involved in bonding to two other atoms and the remaining two forming a non …

For the first time high-order excitations (n> 2) have been studied in three multireference
couple cluster (MRCC) theories built on the wave operator formalism:(1) the state-universal …

The recently formulated completely renormalized coupled-cluster method with singles,
doubles, and noniterative triples, exploiting the biorthogonal form of the method of moments …

A procedure for the calculation of molecular quartic force fields (QFFs) is proposed and
investigated. The goal is to generate highly accurate ab initio QFFs that include many of the …

The equilibrium molecular structures of the two lowest‐energy conformers of glycine, Gly‐Ip
and Gly‐IIn, have been characterized by high‐level ab initio electronic structure …

This is the fifth report in this series on Matrix Isolation; the previous reports appeared in the
1985, 1991, 1997 and 2001 volumes of Annual Reports on the Progress of Chemistry …

It is shown that the extended coupled-cluster method with singles and doubles (ECCSD)
does not suffer from the non-variational collapse observed in the standard CCSD …

We performed a detailed study of the NH+ O2 potential energy surface by means of a
number of multireference (CASSCF, MC-QDPT2, MR-AQCC, MR-CISD (18; 13)+ Q with 6 …