COUPLED CLUSTER CALCULATIONS FOR MOLECULES IN TRIPLET GROUND STATES
Loading...
Date
2001
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
On the basis of large-scale open-shell coupled cluster calculations accurate equilibrium structures are established for a number of molecules in triplet ground states. Among these are species of type $HC_{2n}N (n = 1-3)$, $C_{2n}S (n = 1-3)$, $SiC_{2n+1} (n = 1-3)$ and $SiC_{2n-1}S (n = 1-4)$. The equilibrium structure of $HC_{2}N$ is definitely non-linear with a barrier height to linearity close to $300 cm^{-1}$. On the other hand, triplet HC4N has a linear equilibrium structure and this probably also holds for the larger members of the series. Various spectroscopic properties calculated for the above mentioned molecules are discussed.
Description
Author Institution: Universit\""at G\""ottingen