Vibrational spectrum of the formic acid dimer in the OH stretch region. A model 3D studyстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Scopus,
Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 8 сентября 2021 г.
Аннотация:The vibrational spectrum of the formic acid dimer in the OH stretch region is calculated by solving a 3D vibrational Schrödinger equation and employing an electronic potential and dipole moment calculated at the MP2 level of theory. Two Raman-active bands of the symmetric OH stretch fundamental are located around ; the gap between them (∼) is caused by concerted proton tunneling. IR-active bands around are assigned to the antisymmetric OH stretch fundamental, its first overtone and two complex transitions. The calculated H/D isotope effect on the intensity of the antisymmetric OH fundamental is 1.92.