✦ LIBER ✦

A variational calculation of the rotation-vibration energies for CNC+ and CCN+

✍ Scribed by Per Jensen; W.P. Kraemer

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 469 KB
Volume: 129
Category: Article
ISSN: 0022-2852
DOI: 10.1016/0022-2852(88)90271-8

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A theoretical study of the rotation-vibr

A theoretical study of the rotation-vibration energy levels and dipole moment functions of CCN+, CNC+, and C3

✍ W.P. Kraemer; P.R. Bunker; M. Yoshimine 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 930 KB

An ab initio calculation of the potentia

An ab initio calculation of the potential surface and rotation—vibration energies of the silyl radical

✍ P.R. Bunker; G. Olbrich 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 299 KB

WC have calculated 64 points on the ground electronic state potential energy surface of the silyl radical (SiHs) using the MRD CI technique. This potential surface gives an inversion barrier of 1951 cm-' and an equilibrium geometry of re = 1.480 A and ae(HSiH) = 1 1 1 .?. Using the non-rigid inverto

A new functional for variational calcula

A new functional for variational calculation of atomic and molecular second-order correlation energies

✍ Krzystof Szalewicz; Bogumil Jeziorski; Hendrik J. Monkhorst; John G. Zabolitzky 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 257 KB

Second-order correlation energies for atoms and molecules are calculated wth a novel vm~ond functional that 1s closely related to the one used before but neglects the most rlmc-consuming terms Consequently much Luger basis sets could be used Results for He, Be, Hz and LiH obtained wth an cxphc~tly

An ab initio calculation of the rotation

An ab initio calculation of the rotation-vibration energies of singlet and triplet NH2+ using the morbid Hamiltonian

✍ Per Jensen; P.R. bunker; A.D. McLean 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 370 KB

For the % 'B,, g 'A, and 6 ' B, electronic states of the NH,+ molecular ion we have calculated ab initio points on the potential energy surfaces using a complete second-order configuration interaction calculation for the six valence electrons. For the % and fi states the rotation-vibration energies

Calculation of the vibration–rotation li

Calculation of the vibration–rotation line intensities in the Raman spectra of gases

✍ A. E. Cheglokov; O. N. Ulenikov; V. N. Cherepanov; Yu. S. Makushkin 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 924 KB

A linear least-squares variational recip

A linear least-squares variational recipe for the calculation of approximate energy eigenstates

✍ P. Dutta; K. Bhattacharyya; S.P. Bhattacharyya 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 508 KB

The efficacy of the energy-spread minimization technique for solving the energy-eigenvalue equation in a linear variational framework is assessed with a 3 × 3 matrix perturbation problem with backdoor intruders, quartic anharmonic oscillator and the He-atom problems as prototypical examples. Both di