Ashley M. Allen, Laura N. Olive, Patricia A. Gonzalez Franco, Shiblee R. Barua, Wesley D. Allen and Henry F. Schaefer
Phys. Chem. Chem. Phys., 2024,26, 24109-24125
Abstract
The 200-year problem of the structure and vibrations of HCNO is solved by pushing electronic structure theory through AE-CCSDTQ(P)/CBS + MVD1.
Amit Kumar and Pradeep Kumar
Phys. Chem. Chem. Phys., 2023,25, 8948-8960
Abstract
We investigate the effect of water molecules (H2O and (H2O)2) on HOCl + Cl˙ → ClO˙ + HCl (R1), and HOCl + Cl˙ → OH˙ + Cl2 (R2) reactions, using quantum chemical and kinetics calculations.
Isuru R. Ariyarathna
Phys. Chem. Chem. Phys., 2025,27, 22103-22113
Abstract
The low-lying electronic states, spin–orbit states, spectroscopic parameters, and energetics of ThC and ThC− are investigated using multireference and coupled-cluster theories.
Matias O. Miranda, Darío J. R. Duarte and Victor M. Rayón
Phys. Chem. Chem. Phys., 2025,27, 3330-3340
Abstract
This article reports a theoretical study on the reactions YX + CHO → Y + XCHO (with Y = F, Cl, Br; X = Cl, Br, I) carried out at a high level of accuracy using coupled-cluster based methodologies including CCSD(T)-F12, CCSD(T)/CBS and CCSDT(Q)Λ.
Boldizsár Ballay, Tímea Szűcs, Dóra Papp and Gábor Czakó
Phys. Chem. Chem. Phys., 2023,25, 28925-28940
Abstract
We investigate the stationary points involving higher-energy products of the X− + PH2Y [X, Y = F, Cl, Br, I] reactions by determining benchmark geometries and energies, with core-correlation, scalar relativistic, post-(T) and ZPE contributions.