Back
An improved potential energy curve for the $C^1u$ state of H$_2$
Authors:
- Jacek Komasa,
- Ajit J. Thakkar
Abstract
An 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.
- Record ID
- UAMa059506d78484a5fbeb4d8ebeeb8b4bc
- Author
- Journal series
- Chemical Physics Letters, ISSN 0009-2614, e-ISSN 1873-4448
- Issue year
- 1994
- Vol
- 222
- No
- 1
- Pages
- 65 - 68
- ASJC Classification
- ;
- DOI
- DOI:https://doi.org/10.1016/0009-2614(94)00308-4 Opening in a new tab
- URL
- https://www.sciencedirect.com/science/article/abs/pii/0009261494003084?via%3Dihub Opening in a new tab
- Language
- (en) English
- Score (nominal)
- 0
- Score source
- journalList
- Publication indicators
- = 18; : 1999 = 0.992; : 2006 (2 years) = 2.462 - 2007 (5 years) =2.392
Share
- Uniform Resource Identifier
- https://researchportal.amu.edu.pl/info/article/UAMa059506d78484a5fbeb4d8ebeeb8b4bc/
- URN
urn:amu-prod:UAMa059506d78484a5fbeb4d8ebeeb8b4bc
* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or PerishOpening in a new tab system.