✦ LIBER ✦

An ab initio and experimental study of the harmonic force field of diacetylene

✍ Scribed by Gwilym A. Williams; John N. Macdonald

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 612 KB
Volume: 320
Category: Article
ISSN: 0022-2860
DOI: 10.1016/0022-2860(93)08015-v

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Experimental and ab Initio Equilibrium S

Experimental and ab Initio Equilibrium Structure and Harmonic Force Field of 1,2,5-Oxadiazole

✍ J Vázquez; J Demaison; J.J López-González; James E Boggs; H.D Rudolph 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 259 KB

The equilibrium structure of 1,2,5-oxadiazole has been calculated ab initio at the CCSD(T) level using a polarized valence quadruple ζ basis set. The harmonic force field has also been calculated at the MP2/cc-pVTZ, B3LYP/6-311++G(3df, 2pd), and B3LYP/cc-pVQZ levels. These force fields have been sub

An ab initio study of the harmonic and a

An ab initio study of the harmonic and anharmonic force field and fundamental vibrational frequencies of performic acid

✍ Charles W. Bock; Mendel Trachtman; Philip George 📂 Article 📅 1980 🏛 Elsevier Science 🌐 English ⚖ 947 KB

An ab initio study of the in-plane harmo

An ab initio study of the in-plane harmonic force field and frequencies of cis- and trans-glyoxal

✍ Charles W. Bock; Philip George; Mendel Trachtman 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 607 KB

Urea: An ab initio and force field study

Urea: An ab initio and force field study of the gas and solid phases

✍ H. Sun; P. W.-C. Kung 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 90 KB 👁 1 views

## Abstract We have studied the gaseous and solid phases of urea using both quantum mechanics calculation and force field simulation methods. Our __ab initio__ calculations confirmed experimental observations that urea structure is planar in the crystal, but nonplanar in the gas phase. Based on ele

An ab initio study of the geometry, harm

An ab initio study of the geometry, harmonic and anharmonic force fields, and fundamental vibrational frequencies of cis- and trans- thiolformic acid

✍ Charles W. Bock; Mendel Trachtman; Philip George 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 774 KB

## Abstract The geometry, harmonic and anharmonic force fields, and fundamental vibrational frequencies of __cis__‐ and __trans__‐thiolformic acid are studied __ab initio__ in the 4‐31G basis set. An extensive comparison is made between changes in diagonal and off‐diagonal quadratic and cubic force

Ab initio SCF MO study on the force fiel

Ab initio SCF MO study on the force field of amides

✍ Yoko Sugawara; Akiko Y. Hirakawa; Masamichi Tsuboi; Shigeki Kato; Keiji Morokuma 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 854 KB