An improved potential energy curve for the C1Πu state of H2
1994; Elsevier BV; Volume: 222; Issue: 1-2 Linguagem: Inglês
10.1016/0009-2614(94)00308-4
ISSN1873-4448
AutoresJacek Komasa, Ajit J. Thakkar,
Tópico(s)Spectroscopy and Laser Applications
ResumoAn improved Born—Oppenheimer potential energy curve for the C1Πu state of H2 is reported for the bond length range 0.8 ⩽ R/a0 ⩽ 12. It is obtained from variational calculation using explicitly correlated, 149-term, Gaussian geminal wavefunctions. It is lower than the previous best calculations by as much as 3.5 μhartree ≈ 0.76 cm−1 at R = 5 a0. The transition moment function for the X 1Σ+g → C 1Πu transition (Werner band) is calculated for the bond length range 0.8 ⩽ R/a0 ⩽ 2.6.
Referência(s)