Infrared bands of 12C2HD

Baldacci, A.; Ghersetti, S.; Hurlock, S. C.; Rao, K. Narahari

doi:10.1016/0022-2852(76)90047-3

Cited by 102 publications

(40 citation statements)

References 4 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The CASPT2 result is in good agreement with the experimental bond lengths of r CC 1X2026 A Ê and r CH 1X0622 A Ê [46]. Among other studies that applied highly correlated methods to acetylene, only the CCSD(T) calculation with TZ2P basis of Stanton et al [13] (r CC 1X2017 A Ê and r CH 1X0616 A Ê ) is closer to the experimental values.…”

Section: Ground State Geometrysupporting

confidence: 79%

Excited states of acetylene: a CASPT2 study

Malsch

Rebentisch

Swiderek

et al. 1998

Theoretical Chemistry Accounts: Theory, Computation, and Modeli

View full text Add to dashboard Cite

Valence and low-lying Rydberg states of acetylene (C 2 H 2 ) are reexamined in the singlet as well as in the triplet manifold. The major goal of this work is a better understanding of the valence states that contribute to the low-energy electron-energy-loss spectrum recorded under conditions where transitions to triplet states are enhanced. An appropriate theoretical treatment of these states has to include the low-lying Rydberg states because of their energetic proximity to some of the valence states. The CASSCF/CASPT2 method provides a suitable framework for such a task. For some important states the geometry was optimized at the CASPT2 level to allow a comparison with the results of other highly accurate methods that have been applied to acetylene in the past.

show abstract

Section: Ground State Geometrysupporting

confidence: 79%

Excited states of acetylene: a CASPT2 study

Malsch

Rebentisch

Swiderek

et al. 1998

Theoretical Chemistry Accounts: Theory, Computation, and Modeli

View full text Add to dashboard Cite

show abstract

“…Very recently the re structure of fluoroacetylene has been determined [56] by fixing the C--H distance at the value found for acetylene: re(C--H) = 1.0625 ~, [57]. In fact, the different correlations indicate that the r e value is slightly lower, near 1.060 .~, in excellent agreement with ab initio calculations at the MP2 level [58].…”

Section: Fluoroacetylene: Hcmcfsupporting

confidence: 54%

The equilibrium C-H bond length

Demaison

Wlodarczak

1994

Struct Chem

View full text Add to dashboard Cite

“…An orbital analysis of the current density shows that the ring currents are mainly due to excitations from the p AE orbitals in the corresponding p Ã AE orbitals. This excitation allows for an efficient induction of paramagnetic ring currents for a number of reasons: (i) the zeroorder -first-order orbital pairs involving p AE and p Ã AE overlap strongly thus facilitating excitations (actually, one has to consider the products / [23,24]. Orbital contributions to the PSO terms obtained by a J-OC-PSP analysis according to [15,17].…”

Section: Resultsmentioning

confidence: 99%

“…Contour line diagrams of the current densities induced by the PSO coupling mechanism and the PSO density distribution for C 2 H 2 in a plane containing the molecular axis. All calculations done at the BPW91/ (11s, 7p, 2d/6s, 2p)[7s, 6p, 2d/4s, 2p] level of theory using the experimental geometry [23]. The contour levels are chosen equally tempered, i.e., in a geometric progression.…”

Section: Resultsmentioning

confidence: 99%