✦ LIBER ✦

The ab initio surfaces of the potential energy and dipole moment of 1Σg+ CO2. Stretching vibrational states

✍ Scribed by R.J. Rakauskas; J.K. Šulskus; S.M. Zavoruev; V.A. Pivovar

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 419 KB
Volume: 163
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)85154-1

No coin nor oath required. For personal study only.

✦ Synopsis

An ab initio SCF MOLCAO calculation ofthe potential energy surface (PES) of'% COs with aHuzinaga-Dunning ( lOs6p2d) / 4s3p2d basis set is presented. A PES up to zz 10000 cm-' has been fitted by the fourth-order polynomial with analogous fitting of the components of the dipole moment by third-order polynomials. Stretching vibrational states were obtained by direct numerical integration of a one-dimension Schriidinger equation and compared with that obtained by diagonalisation in the basis of harmonic oscillator functions.

📜 SIMILAR VOLUMES

Ab initio/empirical potential energy fun

Ab initio/empirical potential energy functions and stretching vibrational frequencies of the X̃ 2Π and Ã 2Π states of the chloroacetylene cation

✍ Peter Botschwina; Peter Sebald; John P. Maier 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 541 KB

Ab initio potential energy surfaces for

Ab initio potential energy surfaces for studying the quenching of CH(A 2Δ) by H2(X 1Σg+)

✍ Alice Vegiri; Stavros C. Farantos 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 633 KB

The mechanism of electronic quenching of the A 2A state of CH by ground-state H, is qualitatively investigated by calculating the appropriate potential energy surfaces. It is shown that the appearance of an early potential barrier of 0.15 eV and of a late barrier of 0.6 eV on the potential energy su

Analytical ab initio potential-energy su

Analytical ab initio potential-energy surfaces for the ground and the first singlet excited states of HeH2

✍ Stavros C. Farantos; J.N. Murrell; S. Carter 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 476 KB

Ab initio potential energy curves for th

Ab initio potential energy curves for the X1Σ+, A1Π, a3Π and 3Σ+ states of SiH+

✍ David M. Hirst 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 256 KB

Ab initio calculations of the electronic

Ab initio calculations of the electronic structure and the vibrational spectra of the X 2Σ+g, 2Σ+u, A 2Πu and 2Πg states of Li+2

✍ Daniel D. Konowalow; Marcy E. Rosenkrantz 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 629 KB

Long-range potentials for the X1∑g+ And

Long-range potentials for the X1∑g+ And (1)1Σg states and the dissociation energy of Na2

✍ R.F. Barrow; J. Verges; C. Effantin; K. Hussein; J. D'incan 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 275 KB

Fluorescence excited in the A 1 ]~-X 1 ]~ system of Na 2 by a ring dye laser gives information about levels up to v = 62 in X 1 ~ some 5 cm -1 from the dissociation limit. Ultraviolet lines of Kr III (and Ar III) lasers excite C 1 rlu, (2) 1Nu-(1) 1Hg fluorescence in the infrared which aUows the pos