Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE
- Resource Type
- Authors
- Stuart Carter; Pavel Rosmus; Amit R. Sharma; Riccardo Tarroni; Joel M. Bowman
- Source
- Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2009, 131 (22), ⟨10.1063/1.3266577⟩
- Subject
- [PHYS.PHYS.PHYS-CLASS-PH]Physics [physics]/Physics [physics]/Classical Physics [physics.class-ph]
010304 chemical physics
Chemistry
AB INITIO
Triatomic molecule
Polyatomic ion
Ab initio
General Physics and Astronomy
Rotational–vibrational spectroscopy
010402 general chemistry
01 natural sciences
MOLECULAR SPECTROSCOPY
0104 chemical sciences
COMPUTATIONAL SPECTROSCOPY
Dipole
Ab initio quantum chemistry methods
0103 physical sciences
HITRAN
Physics::Atomic Physics
Physical and Theoretical Chemistry
Atomic physics
Physics::Chemical Physics
Basis set
INFRARED INTENSITIES
- Language
- English
- ISSN
- 0021-9606
1089-7690
International audience; We report rigorous calculations of rovibrational energies and dipole transition intensities for three molecules using a new version of the code MULTIMODE. The key features of this code which permit, for the first time, such calculations for moderately sized but otherwise general polyatomic molecules are briefly described. Calculations for the triatomic molecule BF(2) are done to validate the code. New calculations for H(2)CO and H(2)CS are reported; these make use of semiempirical potentials but ab initio dipole moment surfaces. The new dipole surface for H(2)CO is a full-dimensional fit to the dipole moment obtained with the coupled-cluster with single and double excitations and a perturbative treatment of triple excitations method with the augmented correlation consistent triple zeta basis set. Detailed comparisons are made with experimental results from a fit to relative data for H(2)CS and absolute intensities from the HITRAN database for H(2)CO.