SOLVING THE NON-BORN-OPPENHEIMER SCHRODINGER EQUATION FOR THE HYDROGEN MOLECULAR ION WITH THE FREE COMPLEMENT METHOD. II. HIGHLY ACCURATE ELECTRONIC, VIBRATIONAL, AND ROTATIONAL EXCITED STATES

作者：Nakashima Hiroyuki; Hijikata Yuh; Nakatsuji Hiroshi^*

来源：Astrophysical Journal, 2013, 770(2): 144.

DOI：10.1088/0004-637X/770/2/144

• astrochemistry
• hydrodynamics
• ISM: clouds
• ISM: molecules
• molecular data

Highly accurate wave functions of the ground and electronic (1s sigma(g) g and 3d sigma(g)), vibrational (v = 0-15 for 1s sigma(g) and v = 0-8 for 3d sigma(g)), and rotational (L = 0-6: S-1, P-3, D-1, F-3, (1)G, H-3, and I-1) excited states of the hydrogen molecular ion were obtained by solving the non-Born-Oppenheimer (non-BO) Schrodinger equation using the free complement (FC) method. The vibronic states belonging to the electronic excited state 3d sigma(g) are embedded in the continuum of the dissociation, H(1s) + H+. Nevertheless, they exist as physical bound states that have negligible coupling with the continuum. The complex scaled Hamiltonian was employed to analyze the bound and/or resonance natures of the obtained eigenstates, and a new resonance state appeared between the above two electronic states. We numerically proved that the FC method is a reliable theoretical tool for investigating non-BO quantum effects, and it should be available for various studies of hydrogen-related space chemistry and low-temperature physics.

• 出版日期2013-6-20