Ontology highlight
ABSTRACT:
SUBMITTER: Mizus II
PROVIDER: S-EPMC5805917 | biostudies-literature | 2018 Mar
REPOSITORIES: biostudies-literature
Mizus Irina I II Kyuberis Aleksandra A AA Zobov Nikolai F NF Makhnev Vladimir Yu VY Polyansky Oleg L OL Tennyson Jonathan J
Philosophical transactions. Series A, Mathematical, physical, and engineering sciences 20180301 2115
Transition intensities for small molecules such as water and CO<sub>2</sub> can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high-accuracy <i>ab initio</i> dipole moment surfaces and wave functions from spectroscopically determined potential energy surfaces (PESs). Here, an extra high-accuracy PES of the water molecule (H<sub>2</sub><sup>16</sup>O) is produced starting from an <i>ab initio</i ...[more]