Zobrazeno 1 - 10
of 115
pro vyhledávání: '"Ellak I. von Nagy-Felsobuki"'
Publikováno v:
Chemical Physics Letters. 468:299-306
The vibrational spectrum and structure of ( 2 Σ + ) He – MgH 2 + has been investigated using relativistically-corrected UCCSD(T). Vibrational wave functions for low-lying l = 0 states were obtained numerically using a w co-ordinate Eckart–Watson
Publikováno v:
Theoretical Chemistry Accounts. 122:87-100
The electronic and rovibrational structure of (1A1) NaH2 + has been investigated using a relativistically-corrected, all-electron coupled-cluster with singles, doubles and perturbative triples (CCSD(T)) ansatz. For the electronic ground state this an
Publikováno v:
Chemical Physics Letters. 465:10-14
The ground states of HMHe+ (M = Li, Na, K) and HMHe2+ (M = Be, Mg, Ca) have been investigated using relativistically-corrected CCSD(T) and IC-MRCI. The HLiHe+, HBeHe2+, HNaHe+ and HMgHe2+ ions were found to be linear in the ground state. Conversely,
Publikováno v:
Chemical Physics. 351:37-45
The electronic structure of the ground state of MgH 2 2 + has been investigated using relativistically-corrected CCSD(T) in conjunction with ANO-RCC (Mg) and aug-cc-pVQZ (H) basis sets. The MgH 2 2 + molecular potential energy surface possessed minim
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 853:53-57
Relativistically-corrected CCSD(T), IC-MRCI and IC-MRCI+ Q have been employed in an investigation of low-lying states of LiH2, NaH2 and KH2. The lowest 2A1 and 2Σ− states were found to be purely repulsive, in agreement with previous predictions. E
Publikováno v:
Phys. Chem. Chem. Phys.. 10:1285-1291
The ground states of MH2, HMHe+ and MHe2(2+) (M = Mg, Ca) have been investigated using relativistically-corrected CCSD(T), IC-MRCI and IC-MRCI+Q, in conjunction with ANO-RCC (Mg, Ca) and aug-cc-pVQZ (H, He) basis sets. The ground states of all magnes
Publikováno v:
Molecular Physics. 105:2527-2539
An IC-MRCI ansatz has been used in conjunction with augmented quadruple-ζ basis sets to construct an 89-point potential energy surface of the ground electronic state of . The equilibrium structure was predicted to be of C2v symmetry, possessing Be
Publikováno v:
Chemical Physics Letters. 442:194-200
An IC-MRCI ansatz was employed with hydrogen and helium [5s,4p,3d,2f] and beryllium [9s,8p,6d,4f,2g] single-particle basis sets to characterise the ground electronic states of BeH2, HBeHe+ and BeHe 2 2 + . CCSD(T) and IC-MRCI equilibrium structures f
Publikováno v:
Chemical Physics Letters. 429:335-340
UCCSD(T) and IC-MRCI methods have been employed in conjunction with large contracted basis sets for He [5s, 4p, 3d, 2f] and Be [9s, 8p, 6d, 4f, 2g] to characterize the ground electronic state of BeHe 2 + . For both UCCSD(T) and IC-MRCI wave functions
Autor:
Mitchell C. Paul, Ellak I. von Nagy-Felsobuki, Carl H. Parsons, Anthony A. Morrison, Michael B. Calford
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 723:85-93
Full 3N-6 optimization electronic structure calculations using the HF 6-31G(d)//HF 6-31G(d) and B3LYP 6-31G(d)//B3LYP 6-31G(d) levels of theory have been employed to determine the theoretical gas-phase cation affinities of 5-pregnen-3β-ol-20-one, 5-