Molecular equilibrium structures from experimental rotational constants and calculated vibration–rotation interaction constants

摘要: rotation interaction constants a r . The vibration‐rotation have been calculated for 18 single-configuration dominated molecules containing hydrogen and first-row atoms at various standard levels of ab initio theory. Comparisons with the experimental data tests internal consistency calculations show that equilibrium structures generated using Hartree‐Fock an accuracy similar to obtained by direct minimization CCSD~T! energy. most accurate are those CCSD~T!/cc-pVQZ level. bond distances determined from these relative errors 0.02%‐0.06%, surpassing obtainable either purely techniques ~except smallest systems such as diatomics! or methods. © 2002 American Institute Physics. @DOI: 10.1063/1.1459782#