Electronic states and potential energy surfaces of AuH/sub 2/

Journal Article · Thu Jan 28 00:00:00 EST 1988 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100313a024· OSTI ID:5450292

Balasubramanian, K; Liao, M Z

Complete active space multiconfiguration self-consistent field (CASSCF) followed by second-order configuration interaction (SOCI) calculations as well as multireference singles and doubles CI (d-MRSDCI) including the d electrons of Au are carried out on the two low-lying electronic states (/sup 2/B/sub 2/ and /sup 2/A/sub 1/) of AuH/sub 2/. The bending potential energy surfaces of the /sup 2/B/sub 2/ and /sup 2/A/sub 1/ states with the bond lengths optimized for all angles are presented. The ground state of AuH/sub 2/ is found to be a bent /sup 2/B/sub 2/ electronic state with a bending angle of 127/sup 0/ at the d-MRSDCI level and 128/sup 0/ at the CASSCF/SOCI level. The d correlation is shown to be significant, especially for the /sup 2/B/sub 2/ (bent) state. Two linear states, namely /sup 2/..sigma../sub g//sup +/ and /sup 2/..sigma../sub u//sup +/, approximately 0.88 and 0.59 eV, respectively, above the /sup 2/B/sub 2/ bent ground state are found. The bending potential energy surfaces of the two states reveal that the ground state of the gold atom (/sup 2/S) has to surmount a large barrier (90 kcal/mol) to insert into H/sub 2/ to form the /sup 2/..sigma../sub g//sup +/ linear state while the excited /sup 2/P state of the gold atom inserts spontaneously into H/sub 2/ to form the bent /sup 2/B/sub 2/ ground state. The AuH/sub 2/ ground state is about 0.85 eV less stable than Au(/sup 2/S) + H/sub 2/ at the d-MRSDCI level while the atomization energy of AuH/sub 2/ (i.e., AuH/sub 2/(/sup 2/B/sub 2/) ..-->.. Au(/sup 2/S) + 2H) is found to be 3.71 eV.

• Research Organization: Arizona State Univ., Tempe
• DOE Contract Number: FG02-86ER13558
• OSTI ID: 5450292
• Journal Information: J. Phys. Chem.; (United States), Vol. 92:2
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
GOLD HYDRIDES
ELECTRONIC STRUCTURE
POTENTIAL ENERGY
BINDING ENERGY
CONFIGURATION INTERACTION
EXCITED STATES
GROUND STATES
MATHEMATICAL MODELS
MILLI EV RANGE
MOLECULAR MODELS
SELF-CONSISTENT FIELD
THEORETICAL DATA
DATA
ENERGY
ENERGY LEVELS
ENERGY RANGE
EV RANGE
GOLD COMPOUNDS
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
NUMERICAL DATA
TRANSITION ELEMENT COMPOUNDS
400201* - Chemical & Physicochemical Properties