𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio equilibrium structures of unionized amino acids: alanine

✍ Scribed by H.L. Sellers; Lothar Schäfer

Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
324 KB
Volume
63
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The structures of two unionized conformations of alanme were optimized by relaxing all of their geometrical parameters using standard singe determinant h%O theory with Puiay's FORCE method and a 4-21G basis The results represent the best now a=&ble estimate for the unobserved equilibrium geometry of this system.

📜 SIMILAR VOLUMES

The ab initio equilibrium structures of
The ab initio equilibrium structures of germyl pseudohalides
✍ Miklós Fehér; Tibor Pasinszki; Tamás Veszprémi 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 515 KB

The equilibrium geometries of the germyl pseudohalides CieHJWX and GeH$CN (X=0, S and Se) have been obtained using 6-3 lG\*\*/MP2 calculations. It was found that the -XCN derivatives of germane are strongly bent, whereas their -NCX isomers are quasilinear or linear. The calculated barrier to lineari

The equilibrium structure of methyl pseu
The equilibrium structure of methyl pseudohalides: an ab initio study
✍ Tibor Pasinszki; Tamás Veszprémi; Miklós Fehér 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 508 KB

Ab initio calculations have been carried out on the molecules CH,NCX and CH,XCN (X=0, S and Se). It was found that these molecules all have a bent equilibrium structure. The relatively more rigid CH,XCN molecules can be sufficiently well described by small basis set Hartree-Fock calculations. The ac

Equilibrium Structure and Spectroscopic
Equilibrium Structure and Spectroscopic Constants of Dichloroethyne: An ab Initio Study
✍ Jürgen Breidung; Walter Thiel 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 227 KB

High-level ab initio calculations with large basis sets are reported for dichloroethyne, ClCCCl. Based on CCSD(T)/cc-pVQZ results, an empirically corrected theoretical equilibrium geometry is derived: re(CC) = 1.2025(6) A and re(CCl) = 1.635(5) A. Correlated harmonic (CCSD(T)/cc-pVQZ) and anharmonic

Equilibrium Structure and Spectroscopic
Equilibrium Structure and Spectroscopic Constants of Difluorovinylidene: An ab Initio Study
✍ Jürgen Breidung; Walter Thiel 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 165 KB

Highly correlated ab initio calculations with large basis sets are reported for difluorovinylidene, F 2 CC. Based on CCSD(T)/aug-cc-pVQZ results and taking core correlation effects properly into account, a reliable theoretical equilibrium geometry is derived: r e (CC) ϭ 134.74(10) pm, r e (CF) ϭ 131

Equilibrium Structure and Spectroscopic
Equilibrium Structure and Spectroscopic Constants of Difluoroethyne: An ab Initio Study
✍ Jürgen Breidung; Thorsten Hansen; Walter Thiel 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 147 KB

Highly correlated ab initio calculations with large basis sets are reported for difluoroethyne, FCCF. Based on CCSD(T)/cc-pVQZ results, a reliable theoretical equilibrium geometry is derived: r e (CC) Å 1.1860(6) A ˚and r e (CF) Å 1.2835(4) A ˚. Correlated harmonic (CCSD(T)/cc-pVQZ) and anharmonic (